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

• ChemBase编号: 494838
• 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(Cc1cnccc1)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1nc[nH]c1)CCCN(C2)Cc1cccnc1
• InChI: InChI=1S/C20H27N5O/c26-19-4-7-20(15-25(19)10-5-18-12-22-16-23-18)6-2-9-24(14-20)13-17-3-1-8-21-11-17/h1,3,8,11-12,16H,2,4-7,9-10,13-15H2,(H,22,23)
• InChIKey: KKYSEUGSOROIBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9153547
• LogD (pH = 7.4): -0.4125603
• Log P: 0.6619087
• 摩尔折射率: 101.1965 cm^3
• 极化性: 39.209328 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