N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 591217
• 分子式: C20H28ClN3O
• 平均质量: 361.90882
• 单一同位素质量: 361.19209021
• SMILES: N1(C(C(=O)NCC2(CC2)c2ccc(cc2)Cl)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCC1(CC1)c1ccc(cc1)Cl)CCNCC2
• InChI: InChI=1S/C20H28ClN3O/c1-24-14-19(8-10-22-11-9-19)12-17(24)18(25)23-13-20(6-7-20)15-2-4-16(21)5-3-15/h2-5,17,22H,6-14H2,1H3,(H,23,25)
• InChIKey: FCJISZALPLTONW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.978089
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.6486201
• LogD (pH = 7.4): -1.3989303
• Log P: 2.2020962
• 摩尔折射率: 101.4177 cm^3
• 极化性: 40.04354 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.61
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4