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

• ChemBase编号: 621055
• 分子式: C20H28ClN3O
• 平均质量: 361.90882
• 单一同位素质量: 361.19209021
• SMILES: C(=O)(N(C1CC1)Cc1ccc(Cl)cc1)C1N(CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)N(C1CC1)Cc1ccc(cc1)Cl)CCNCC2
• InChI: InChI=1S/C20H28ClN3O/c1-23-14-20(8-10-22-11-9-20)12-18(23)19(25)24(17-6-7-17)13-15-2-4-16(21)5-3-15/h2-5,17-18,22H,6-14H2,1H3
• InChIKey: PNIYJOKZTPBDQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.8024404
• LogD (pH = 7.4): -1.57989
• Log P: 2.323428
• 摩尔折射率: 101.7031 cm^3
• 极化性: 40.04245 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 2.12
• LOG S: -3.65
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4