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

• ChemBase编号: 618928
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: c1(c(n(c(c1)C)C)C)C(=O)N1CCC2(CN(C(=O)CC2)[C@H]2CC[C@@H](CC2)O)CC1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCN(CC2)C(=O)c2cc(n(c2C)C)C)CCC1=O
• InChI: InChI=1S/C23H35N3O3/c1-16-14-20(17(2)24(16)3)22(29)25-12-10-23(11-13-25)9-8-21(28)26(15-23)18-4-6-19(27)7-5-18/h14,18-19,27H,4-13,15H2,1-3H3/t18-,19-
• InChIKey: PHEPLMJHYJKRAX-WGSAOQKQSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1r,4r)-4-hydroxycyclohexyl]-9-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(1r,4r)-4-hydroxycyclohexyl]-9-(1,2,5-trimethylpyrrole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(trans-4-hydroxycyclohexyl)-9-[(1,2,5-trimethyl-1H-pyrrol-3-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2710155
• LogD (pH = 7.4): 1.2710164
• Log P: 1.2710164
• 摩尔折射率: 114.7305 cm^3
• 极化性: 43.43949 Å^3
• 极化表面积: 65.78 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: 3
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.9
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 2