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

• ChemBase编号: 648652
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(n(cnn1)C)CN1CCC2(CN(C(=O)CC2)Cc2ncccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCN(CC2)Cc1nncn1C
• InChI: InChI=1S/C19H26N6O/c1-23-15-21-22-17(23)13-24-10-7-19(8-11-24)6-5-18(26)25(14-19)12-16-4-2-3-9-20-16/h2-4,9,15H,5-8,10-14H2,1H3
• InChIKey: DHJWYYWEFLJVLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: -0.01
• LOG S: -1.79

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9204307
• LogD (pH = 7.4): -0.54000413
• Log P: -0.39462066
• 摩尔折射率: 101.091 cm^3
• 极化性: 38.256012 Å^3
• 极化表面积: 67.15 Å^2