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

• ChemBase编号: 768632
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: N1(C(C(=O)NCc2n(ccn2)CCC)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCc1nccn1CCC)CCN(CC2)C
• InChI: InChI=1S/C20H35N5O/c1-4-9-24-13-8-21-18(24)15-22-19(26)17-14-20(16-25(17)10-5-2)6-11-23(3)12-7-20/h8,13,17H,4-7,9-12,14-16H2,1-3H3,(H,22,26)
• InChIKey: NETCKOIELTWOHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-propyl-N-[(1-propyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: 8-methyl-2-propyl-N-[(1-propylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: 8-methyl-2-propyl-N-[(1-propyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 极化性: 41.170036 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.529194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.3851666
• LogD (pH = 7.4): -2.3462892
• Log P: 1.3502237
• 摩尔折射率: 105.8088 cm^3

Provided by Chembridge

• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.12