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

• ChemBase编号: 499756
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: C(=O)(C1N(CC2(C1)CCN(CC2)C)CCC)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)N(Cc1nccn1C)CCC)CCN(CC2)C
• InChI: InChI=1S/C21H37N5O/c1-5-10-25(16-19-22-9-14-24(19)4)20(27)18-15-21(17-26(18)11-6-2)7-12-23(3)13-8-21/h9,14,18H,5-8,10-13,15-17H2,1-4H3
• InChIKey: VOCPMQCDEPDMHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.315742
• LogD (pH = 7.4): -2.297575
• Log P: 1.5738997
• 摩尔折射率: 110.7055 cm^3
• 极化性: 43.012684 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.48
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7