9-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 633676
• 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)CCN(Cc1nc(c[nH]1)C)CC2)Cc1cnccc1
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C20H27N5O/c1-16-11-22-18(23-16)14-24-9-6-20(7-10-24)5-4-19(26)25(15-20)13-17-3-2-8-21-12-17/h2-3,8,11-12H,4-7,9-10,13-15H2,1H3,(H,22,23)
• InChIKey: DIUAUZXQLRYULN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.010602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4636635
• LogD (pH = 7.4): 0.12874101
• Log P: 0.39205322
• 摩尔折射率: 101.0918 cm^3
• 极化性: 39.132515 Å^3
• 极化表面积: 65.12 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: 0.69
• LOG S: -1.07
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4