N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 346622
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)C1N(CC2(C1)CCNCC2)C)C
• Canonical SMILES: CN(C(=O)C1CC2(CN1C)CCNCC2)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C20H35N5O/c1-14(2)25-16(4)17(15(3)22-25)12-23(5)19(26)18-11-20(13-24(18)6)7-9-21-10-8-20/h14,18,21H,7-13H2,1-6H3
• InChIKey: YDFDVDAXAPYDOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,2-dimethyl-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): -5.216836
• LogD (pH = 7.4): -2.9728577
• Log P: 0.78599316
• 摩尔折射率: 117.4991 cm^3
• 极化性: 41.00284 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: 0.91
• LOG S: -2.61
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4