5-chloro-15-methyl-9-(5-methylthiophen-2-yl)-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: 714271
• 分子式: C24H23ClN2O2S2
• 平均质量: 471.03462
• 单一同位素质量: 470.08894767
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2sc(cc2)C)cc(cc1)Cl)C(=O)N1CCCC1
• Canonical SMILES: Clc1ccc2c(c1)SC(Cc1n2c(C)cc(=O)c1C(=O)N1CCCC1)c1ccc(s1)C
• InChI: InChI=1S/C24H23ClN2O2S2/c1-14-11-19(28)23(24(29)26-9-3-4-10-26)18-13-22(20-8-5-15(2)30-20)31-21-12-16(25)6-7-17(21)27(14)18/h5-8,11-12,22H,3-4,9-10,13H2,1-2H3
• InChIKey: CNYJMQORGXRBEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-15-methyl-9-(5-methylthiophen-2-yl)-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: 5-chloro-15-methyl-9-(5-methylthiophen-2-yl)-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: 3-chloro-11-methyl-6-(5-methyl-2-thienyl)-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): 5.3354964
• LogD (pH = 7.4): 5.335497
• Log P: 5.335497
• 摩尔折射率: 132.3946 cm^3
• 极化性: 48.936836 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: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.29
• LOG S: -6.01
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 2