9-(5-chloropyridin-2-yl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 454753
• 分子式: C20H28ClN3O2
• 平均质量: 377.90822
• 单一同位素质量: 377.18700483
• SMILES: N1(C(=O)CCC2(C1)CCN(c1ncc(cc1)Cl)CC2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCN(CC2)c2ccc(cn2)Cl)CCC1=O
• InChI: InChI=1S/C20H28ClN3O2/c21-15-1-6-18(22-13-15)23-11-9-20(10-12-23)8-7-19(26)24(14-20)16-2-4-17(25)5-3-16/h1,6,13,16-17,25H,2-5,7-12,14H2/t16-,17-
• InChIKey: CGFKKDCSPDNKKX-QAQDUYKDSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-chloropyridin-2-yl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-chloropyridin-2-yl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5-chloropyridin-2-yl)-2-(trans-4-hydroxycyclohexyl)-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): 2.3251452
• LogD (pH = 7.4): 2.3587677
• Log P: 2.3592148
• 摩尔折射率: 103.2938 cm^3
• 极化性: 39.72583 Å^3
• 极化表面积: 56.67 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: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.07
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2