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

• ChemBase编号: 516574
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1(ncc(c1)CN(C(=O)C1NCC2(C1)CCNCC2)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)C1NCC2(C1)CCNCC2)C
• InChI: InChI=1S/C21H29N5O2/c1-25(20(27)19-11-21(15-23-19)6-8-22-9-7-21)13-16-12-24-26(14-16)17-4-3-5-18(10-17)28-2/h3-5,10,12,14,19,22-23H,6-9,11,13,15H2,1-2H3
• InChIKey: VOHMMHHOWJVSCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.6442637
• LogD (pH = 7.4): -4.381958
• Log P: 0.7989179
• 摩尔折射率: 109.2173 cm^3
• 极化性: 42.981518 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.54
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5