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

• ChemBase编号: 434365
• 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)CCc1ncccc1)CC2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCN(CC2)C(=O)CCc2ccccn2)CCC1=O
• InChI: InChI=1S/C23H33N3O3/c27-20-7-5-19(6-8-20)26-17-23(11-10-22(26)29)12-15-25(16-13-23)21(28)9-4-18-3-1-2-14-24-18/h1-3,14,19-20,27H,4-13,15-17H2/t19-,20-
• InChIKey: LYRGGZVKBWYRCN-MXVIHJGJSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(pyridin-2-yl)propanoyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[3-(pyridin-2-yl)propanoyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(trans-4-hydroxycyclohexyl)-9-(3-pyridin-2-ylpropanoyl)-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): 0.6031509
• LogD (pH = 7.4): 0.64869595
• Log P: 0.6493112
• 摩尔折射率: 110.8473 cm^3
• 极化性: 43.434517 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: 1.01
• LOG S: -1.68
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4