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

• ChemBase编号: 478600
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(n(ccn1)Cc1ccccc1)CN(C(=O)C1NCC2(C1)CCNCC2)C
• Canonical SMILES: O=C(N(Cc1nccn1Cc1ccccc1)C)C1NCC2(C1)CCNCC2
• InChI: InChI=1S/C21H29N5O/c1-25(20(27)18-13-21(16-24-18)7-9-22-10-8-21)15-19-23-11-12-26(19)14-17-5-3-2-4-6-17/h2-6,11-12,18,22,24H,7-10,13-16H2,1H3
• InChIKey: WASTXHUJUCHOMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.1813617
• LogD (pH = 7.4): -4.4223895
• Log P: 0.77361625
• 摩尔折射率: 106.1835 cm^3
• 极化性: 41.558647 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.5
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5