N-[(1-ethylpyrrolidin-2-yl)methyl]-15-methyl-13-oxo-9-(thiophen-2-yl)-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide

• ChemBase编号: 357194
• 分子式: C26H29N3O2S2
• 平均质量: 479.65736
• 单一同位素质量: 479.17011918
• SMILES: c12n(c(cc(=O)c1C(=O)NCC1N(CCC1)CC)C)c1c(SC(C2)c2sccc2)cccc1
• Canonical SMILES: CCN1CCCC1CNC(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1cccs1)C
• InChI: InChI=1S/C26H29N3O2S2/c1-3-28-12-6-8-18(28)16-27-26(31)25-20-15-24(23-11-7-13-32-23)33-22-10-5-4-9-19(22)29(20)17(2)14-21(25)30/h4-5,7,9-11,13-14,18,24H,3,6,8,12,15-16H2,1-2H3,(H,27,31)
• InChIKey: GZQIVYVSTZMHSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-15-methyl-13-oxo-9-(thiophen-2-yl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-15-methyl-13-oxo-9-(thiophen-2-yl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-11-methyl-9-oxo-6-(2-thienyl)-7,9-dihydro-6H-pyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 4.08
• LOG S: -5.31
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3

JChem

• LogD (pH = 5.5): 1.7323002
• LogD (pH = 7.4): 3.5045652
• Log P: 4.297135
• 摩尔折射率: 140.0747 cm^3
• 极化性: 52.354675 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.146346
• 质子受体: 4
• 质子供体: 1