N-cyclopentyl-N'-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]butanediamide

• ChemBase编号: 663877
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(Cc2c(C1)cccc2)CNC(=O)CCC(=O)NC1CCCC1)C
• Canonical SMILES: O=C(CCC(=O)NC1CCCC1)NCC1Cc2ccccc2CN1C
• InChI: InChI=1S/C20H29N3O2/c1-23-14-16-7-3-2-6-15(16)12-18(23)13-21-19(24)10-11-20(25)22-17-8-4-5-9-17/h2-3,6-7,17-18H,4-5,8-14H2,1H3,(H,21,24)(H,22,25)
• InChIKey: UVOQGZUFPBJCMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]butanediamide
• IUPAC传统名: N-cyclopentyl-N'-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]succinamide
• 别名: N-cyclopentyl-N'-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 15.525885
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5321837
• LogD (pH = 7.4): 1.1681045
• Log P: 1.632459
• 摩尔折射率: 98.9995 cm^3
• 极化性: 38.58978 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.84
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6