4-(isoquinolin-1-yl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 381372
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(c2c3c(ccn2)cccc3)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)c1nccc2c1cccc2
• InChI: InChI=1S/C20H26N4O/c1-22-12-10-20(9-7-18(22)25)15-24(14-13-23(20)2)19-17-6-4-3-5-16(17)8-11-21-19/h3-6,8,11H,7,9-10,12-15H2,1-2H3
• InChIKey: KSWSQWVLYNOEBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(isoquinolin-1-yl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(isoquinolin-1-yl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-isoquinolin-1-yl-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4147444
• LogD (pH = 7.4): 0.63167715
• Log P: 1.8107084
• 摩尔折射率: 100.7543 cm^3
• 极化性: 39.630596 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.67
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 1