2-[2-(pyridin-4-yl)ethyl]-9-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 576626
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@@H]1CC[C@@H](CC1)O)CC2)CCc1ccncc1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1
• InChI: InChI=1S/C23H33N3O3/c27-20-3-1-19(2-4-20)22(29)25-15-10-23(11-16-25)9-5-21(28)26(17-23)14-8-18-6-12-24-13-7-18/h6-7,12-13,19-20,27H,1-5,8-11,14-17H2/t19-,20+
• InChIKey: JPTBSVUVADRETN-BGYRXZFFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(pyridin-4-yl)ethyl]-9-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(pyridin-4-yl)ethyl]-9-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(cis-4-hydroxycyclohexyl)carbonyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7075587
• LogD (pH = 7.4): 0.82211655
• Log P: 0.8238527
• 摩尔折射率: 111.5038 cm^3
• 极化性: 43.43378 Å^3
• 极化表面积: 73.74 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: 0.98
• LOG S: -1.65
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4