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

• ChemBase编号: 343327
• 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)c2cscc2)cccc1
• Canonical SMILES: CCN1CCCC1CNC(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1ccsc1)C
• InChI: InChI=1S/C26H29N3O2S2/c1-3-28-11-6-7-19(28)15-27-26(31)25-21-14-24(18-10-12-32-16-18)33-23-9-5-4-8-20(23)29(21)17(2)13-22(25)30/h4-5,8-10,12-13,16,19,24H,3,6-7,11,14-15H2,1-2H3,(H,27,31)
• InChIKey: CBMZHJDZUYEJHJ-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-3-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-3-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-(3-thienyl)-7,9-dihydro-6H-pyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

理论计算性质

JChem

• Acid pKa: 15.158357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5998607
• LogD (pH = 7.4): 3.3721259
• Log P: 4.1646957
• 摩尔折射率: 140.2136 cm^3
• 极化性: 52.35195 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.08
• LOG S: -5.46
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4