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

• ChemBase编号: 749310
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1nccnc1)CC2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCN(CC2)C(=O)Cc2cnccn2)CCC1=O
• InChI: InChI=1S/C21H30N4O3/c26-18-3-1-17(2-4-18)25-15-21(6-5-19(25)27)7-11-24(12-8-21)20(28)13-16-14-22-9-10-23-16/h9-10,14,17-18,26H,1-8,11-13,15H2/t17-,18-
• InChIKey: UBPQQOYHJWXBAR-IYARVYRRSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(pyrazin-2-yl)acetyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(pyrazin-2-yl)acetyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(trans-4-hydroxycyclohexyl)-9-(pyrazin-2-ylacetyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.256542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.50099975
• LogD (pH = 7.4): -0.50099564
• Log P: -0.5009956
• 摩尔折射率: 104.1412 cm^3
• 极化性: 40.719994 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.89
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3