(13S)-13-(carbamoylmethyl)-3-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-triene-5-carboxamide

• ChemBase编号: 5046
• 分子式: C22H21N5O5S
• 平均质量: 467.49764
• 单一同位素质量: 467.1263398
• SMILES: c1c2NC(=O)COc2ccc1CNC(=O)c1nc2c(c(=O)[nH]1)c1c(s2)CCC[C@H]1CC(=O)N
• Canonical SMILES: NC(=O)C[C@@H]1CCCc2c1c1c(=O)[nH]c(nc1s2)C(=O)NCc1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C22H21N5O5S/c23-15(28)7-11-2-1-3-14-17(11)18-20(30)26-19(27-22(18)33-14)21(31)24-8-10-4-5-13-12(6-10)25-16(29)9-32-13/h4-6,11H,1-3,7-9H2,(H2,23,28)(H,24,31)(H,25,29)(H,26,27,30)/t11-/m0/s1
• InChIKey: ITADELAVAWJACR-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (13S)-13-(carbamoylmethyl)-3-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-triene-5-carboxamide
• IUPAC传统名: (13S)-13-(carbamoylmethyl)-3-oxo-N-[(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-triene-5-carboxamide
• 别名: (5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxamide

登记号

• PubChem SID: 99443868; 160968478
• PubChem CID: 25174099

理论计算性质

JChem

• Acid pKa: 7.4278393
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.7867065
• LogD (pH = 7.4): 0.54800117
• Log P: 0.79114425
• 摩尔折射率: 121.6066 cm^3
• 极化性: 44.592678 Å^3
• 极化表面积: 151.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.35
• LOG S: -4.36
• 溶解度: 2.02e-02 g/l

详细说明

DrugBank - DB07397

Drug information: experimental