8-(1H-imidazol-4-ylmethyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 821946
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1nc[nH]c1)CCC2)CCc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCCN(C2)Cc1c[nH]cn1
• InChI: InChI=1S/C20H27N5O/c26-19-5-8-20(15-25(19)11-6-17-4-1-2-9-22-17)7-3-10-24(14-20)13-18-12-21-16-23-18/h1-2,4,9,12,16H,3,5-8,10-11,13-15H2,(H,21,23)
• InChIKey: OPLDVEIMTOKZGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1H-imidazol-4-ylmethyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(1H-imidazol-4-ylmethyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(1H-imidazol-4-ylmethyl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 12.908643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2302583
• LogD (pH = 7.4): 0.33380768
• Log P: 0.74338055
• 摩尔折射率: 100.6743 cm^3
• 极化性: 39.210285 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -0.82
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5