1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-({[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}methyl)-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase编号: 835889
• 分子式: C27H26ClN3O3S
• 平均质量: 508.03164
• 单一同位素质量: 507.13834039
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)CCC1)CNC(c1nc(sc1)C)C)Cc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1scc(n1)C(NCc1cc2cc3CCCc3cc2n(c1=O)Cc1cc2OCOc2cc1Cl)C
• InChI: InChI=1S/C27H26ClN3O3S/c1-15(23-13-35-16(2)30-23)29-11-20-7-19-6-17-4-3-5-18(17)8-24(19)31(27(20)32)12-21-9-25-26(10-22(21)28)34-14-33-25/h6-10,13,15,29H,3-5,11-12,14H2,1-2H3
• InChIKey: OPYVOBXUNAXYIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-({[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}methyl)-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC传统名: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-({[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}methyl)-6H,7H,8H-cyclopenta[g]quinolin-2-one
• 别名: 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-({[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}methyl)-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.503435
• LogD (pH = 7.4): 4.869674
• Log P: 5.0176897
• 摩尔折射率: 137.2579 cm^3
• 极化性: 52.747612 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.89
• LOG S: -6.29
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6