4-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 367704
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(c(nn(c1)CCO)C)CN1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: OCCn1cc(c(n1)C)CN1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C18H31N5O2/c1-15-16(13-23(19-15)10-11-24)12-22-9-8-21(3)18(14-22)5-4-17(25)20(2)7-6-18/h13,24H,4-12,14H2,1-3H3
• InChIKey: WBPUBIRRMGUYJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.953609
• LogD (pH = 7.4): -2.283196
• Log P: -0.8530723
• 摩尔折射率: 110.0488 cm^3
• 极化性: 38.028 Å^3
• 极化表面积: 64.84 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: 5
• 质子供体: 1
• Log P: -0.94
• LOG S: -2.25
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 4