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

• ChemBase编号: 522925
• 分子式: C27H28N4O3S
• 平均质量: 488.60122
• 单一同位素质量: 488.18821178
• SMILES: c12n(c(cc(=O)c1C(=O)NCCCN1C(=O)CCC1)C)c1c(SC(C2)c2ncccc2)cccc1
• Canonical SMILES: O=C1CCCN1CCCNC(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1ccccn1)C
• InChI: InChI=1S/C27H28N4O3S/c1-18-16-22(32)26(27(34)29-13-7-15-30-14-6-11-25(30)33)21-17-24(19-8-4-5-12-28-19)35-23-10-3-2-9-20(23)31(18)21/h2-5,8-10,12,16,24H,6-7,11,13-15,17H2,1H3,(H,29,34)
• InChIKey: GGPZAHLNGRJHDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.009963
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9690291
• LogD (pH = 7.4): 1.9877051
• Log P: 1.9879489
• 摩尔折射率: 140.6251 cm^3
• 极化性: 52.49019 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -5.17
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6