N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 670268
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: N1(C(C(=O)NCC2(CC2)Cn2cncc2)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCC1(CC1)Cn1cncc1)CCN(CC2)C
• InChI: InChI=1S/C21H35N5O/c1-3-9-26-16-20(6-10-24(2)11-7-20)13-18(26)19(27)23-14-21(4-5-21)15-25-12-8-22-17-25/h8,12,17-18H,3-7,9-11,13-16H2,1-2H3,(H,23,27)
• InChIKey: HBFBWWRVHZIHQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.664354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.8850694
• LogD (pH = 7.4): -2.782371
• Log P: 1.0428836
• 摩尔折射率: 108.5081 cm^3
• 极化性: 42.36552 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.54
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7