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

• ChemBase编号: 495825
• 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(Cc1ccncc1)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1nc[nH]c1)CCCN(C2)Cc1ccncc1
• InChI: InChI=1S/C20H27N5O/c26-19-2-7-20(15-25(19)11-5-18-12-22-16-23-18)6-1-10-24(14-20)13-17-3-8-21-9-4-17/h3-4,8-9,12,16H,1-2,5-7,10-11,13-15H2,(H,22,23)
• InChIKey: HDTIYPCVKYDMDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9919348
• LogD (pH = 7.4): -0.49901113
• Log P: 0.6619087
• 摩尔折射率: 101.1965 cm^3
• 极化性: 39.209072 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