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

• ChemBase编号: 577612
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN(C(=O)C1N(CC2(C1)CCNCC2)C)C
• Canonical SMILES: CN(C(=O)C1CC2(CN1C)CCNCC2)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H29N5O/c1-25(14-17-13-23-24-19(17)16-6-4-3-5-7-16)20(27)18-12-21(15-26(18)2)8-10-22-11-9-21/h3-7,13,18,22H,8-12,14-15H2,1-2H3,(H,23,24)
• InChIKey: IRUTXYJIWYMKIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.470907
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.526139
• LogD (pH = 7.4): -2.3015325
• Log P: 1.5910783
• 摩尔折射率: 108.1387 cm^3
• 极化性: 43.007236 Å^3
• 极化表面积: 64.26 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: 2
• Log P: 1.16
• LOG S: -2.87
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4