9-(1-methyl-1H-pyrazole-5-carbonyl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 577181
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)[C@H]3CC[C@@H](CC3)O)CC2)n(ncc1)C
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCC1=O)CCN(CC2)C(=O)c1ccnn1C
• InChI: InChI=1S/C20H30N4O3/c1-22-17(7-11-21-22)19(27)23-12-9-20(10-13-23)8-6-18(26)24(14-20)15-2-4-16(25)5-3-15/h7,11,15-16,25H,2-6,8-10,12-14H2,1H3/t15-,16-
• InChIKey: ZHYQVAZWWPHJFK-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: 9-(1-methyl-1H-pyrazole-5-carbonyl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-methylpyrazole-3-carbonyl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(trans-4-hydroxycyclohexyl)-9-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.256542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08382088
• LogD (pH = 7.4): -0.083805434
• Log P: -0.08380523
• 摩尔折射率: 113.5565 cm^3
• 极化性: 39.046967 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.26
• LOG S: -2.16
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 2