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

• ChemBase编号: 443910
• 分子式: C30H33ClN4O3
• 平均质量: 533.06102
• 单一同位素质量: 532.22411862
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)CCC1)CN(C(c1c(nn(c1C)C)C)C)C)Cc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Clc1cc2OCOc2cc1Cn1c(=O)c(CN(C(c2c(C)nn(c2C)C)C)C)cc2c1cc1CCCc1c2
• InChI: InChI=1S/C30H33ClN4O3/c1-17-29(19(3)34(5)32-17)18(2)33(4)14-24-10-22-9-20-7-6-8-21(20)11-26(22)35(30(24)36)15-23-12-27-28(13-25(23)31)38-16-37-27/h9-13,18H,6-8,14-16H2,1-5H3
• InChIKey: ZFIBLSAZSVUPLQ-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-({methyl[1-(trimethyl-1H-pyrazol-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-({methyl[1-(trimethylpyrazol-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-({methyl[1-(1,3,5-trimethyl-1H-pyrazol-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: 0
• LogD (pH = 5.5): 2.681138
• LogD (pH = 7.4): 4.4450326
• Log P: 5.1440105
• 摩尔折射率: 161.9952 cm^3
• 极化性: 57.13121 Å^3
• 极化表面积: 59.83 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: 6
• 质子供体: 0
• Log P: 4.04
• LOG S: -4.5
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 6