3-tert-butyl-N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 774709
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@H](NC(=O)c1n(nc(c1)C(C)(C)C)C)C2)CCC3
• Canonical SMILES: O=C1N2CCC[C@@H]2C(=O)N2[C@H]1C[C@@H](C2)NC(=O)c1cc(nn1C)C(C)(C)C
• InChI: InChI=1S/C19H27N5O3/c1-19(2,3)15-9-13(22(4)21-15)16(25)20-11-8-14-18(27)23-7-5-6-12(23)17(26)24(14)10-11/h9,11-12,14H,5-8,10H2,1-4H3,(H,20,25)/t11-,12+,14-/m0/s1
• InChIKey: FYJVLWURBQIRFH-SCRDCRAPSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-tert-butyl-N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]-2-methylpyrazole-3-carboxamide
• 别名: 3-tert-butyl-N-[(2S,5aR,10aS)-5,10-dioxooctahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d]pyrazin-2-yl]-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.506747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16944258
• LogD (pH = 7.4): 0.16950178
• Log P: 0.16950257
• 摩尔折射率: 110.1375 cm^3
• 极化性: 37.74949 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.53
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3