9-[2-(1H-imidazol-1-yl)ethyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 334394
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)CCC2(C1)CCN(CCn1cncc1)CC2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCN(CC2)CCn2cncc2)CCC1=O
• InChI: InChI=1S/C20H32N4O2/c25-18-3-1-17(2-4-18)24-15-20(6-5-19(24)26)7-10-22(11-8-20)13-14-23-12-9-21-16-23/h9,12,16-18,25H,1-8,10-11,13-15H2/t17-,18-
• InChIKey: KPDLAVIEBDIVIB-IYARVYRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.256543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0175598
• LogD (pH = 7.4): -1.2373221
• Log P: 0.39419174
• 摩尔折射率: 101.7744 cm^3
• 极化性: 39.541954 Å^3
• 极化表面积: 61.6 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: 0.95
• LOG S: -2.64
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4