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

• ChemBase编号: 733635
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1(ncc(c1)CN(C(=O)C1N(CC2(C1)CCNCC2)C)C)c1cc(ccc1)C
• Canonical SMILES: CN1CC2(CC1C(=O)N(Cc1cnn(c1)c1cccc(c1)C)C)CCNCC2
• InChI: InChI=1S/C22H31N5O/c1-17-5-4-6-19(11-17)27-15-18(13-24-27)14-25(2)21(28)20-12-22(16-26(20)3)7-9-23-10-8-22/h4-6,11,13,15,20,23H,7-10,12,14,16H2,1-3H3
• InChIKey: LBIQQEFTYMECGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N,2-dimethyl-N-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N,2-dimethyl-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]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: 1
• LogD (pH = 5.5): -4.1292095
• LogD (pH = 7.4): -1.8842854
• Log P: 1.8530585
• 摩尔折射率: 113.09 cm^3
• 极化性: 44.080757 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: 1.52
• LOG S: -3.28
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4