9-(2-chlorophenyl)-15-methyl-12-(pyrrolidine-1-carbonyl)-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaen-13-one

• ChemBase编号: 697514
• 分子式: C25H23ClN2O2S
• 平均质量: 450.98032
• 单一同位素质量: 450.11687667
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2c(Cl)cccc2)cccc1)C(=O)N1CCCC1
• Canonical SMILES: Cc1cc(=O)c(c2n1c1ccccc1SC(C2)c1ccccc1Cl)C(=O)N1CCCC1
• InChI: InChI=1S/C25H23ClN2O2S/c1-16-14-21(29)24(25(30)27-12-6-7-13-27)20-15-23(17-8-2-3-9-18(17)26)31-22-11-5-4-10-19(22)28(16)20/h2-5,8-11,14,23H,6-7,12-13,15H2,1H3
• InChIKey: MSVUDXMDBBYVNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-chlorophenyl)-15-methyl-12-(pyrrolidine-1-carbonyl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaen-13-one
• IUPAC传统名: 9-(2-chlorophenyl)-15-methyl-12-(pyrrolidine-1-carbonyl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaen-13-one
• 别名: 6-(2-chlorophenyl)-11-methyl-8-(1-pyrrolidinylcarbonyl)-6,7-dihydro-9H-pyrido[2,1-d][1,5]benzothiazepin-9-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.7767544
• LogD (pH = 7.4): 4.776755
• Log P: 4.776755
• 摩尔折射率: 130.3714 cm^3
• 极化性: 48.516624 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.14
• LOG S: -6.17
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 2