N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 336275
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: N1(Cc2c(CC1)cccc2)C(CNC(=O)C1NCC2(C1)CCNCC2)(C)C
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCC(N1CCc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C22H34N4O/c1-21(2,26-12-7-17-5-3-4-6-18(17)14-26)15-25-20(27)19-13-22(16-24-19)8-10-23-11-9-22/h3-6,19,23-24H,7-16H2,1-2H3,(H,25,27)
• InChIKey: CQGWLKMVGIKURS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-methylpropyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.784773
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -7.3685703
• LogD (pH = 7.4): -4.338869
• Log P: 1.4027793
• 摩尔折射率: 109.8814 cm^3
• 极化性: 43.328148 Å^3
• 极化表面积: 56.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.31
• LOG S: -3.02
• 极化表面积: 56.4 Å^2
• 可自由旋转的化学键: 4