N,2-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 703332
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN1CC2(CC1C(=O)N(Cc1ccc(cc1)n1cccn1)C)CCNCC2
• InChI: InChI=1S/C21H29N5O/c1-24(15-17-4-6-18(7-5-17)26-13-3-10-23-26)20(27)19-14-21(16-25(19)2)8-11-22-12-9-21/h3-7,10,13,19,22H,8-9,11-12,14-16H2,1-2H3
• InChIKey: BMCHPFHRHCGHQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N,2-dimethyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N,2-dimethyl-N-[4-(1H-pyrazol-1-yl)benzyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.7802057
• LogD (pH = 7.4): -2.5562186
• Log P: 1.3396372
• 摩尔折射率: 108.0488 cm^3
• 极化性: 42.31466 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.79
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4