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

• ChemBase编号: 863757
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(n(cnn1)C)CN1CCC2(CN(C(=O)CC2)CCc2ccncc2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccncc1)CCN(CC2)Cc1nncn1C
• InChI: InChI=1S/C20H28N6O/c1-24-16-22-23-18(24)14-25-12-7-20(8-13-25)6-2-19(27)26(15-20)11-5-17-3-9-21-10-4-17/h3-4,9-10,16H,2,5-8,11-15H2,1H3
• InChIKey: WQCJHGFDMXRQFA-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-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8118477
• LogD (pH = 7.4): -0.33432347
• Log P: -0.18743135
• 摩尔折射率: 106.3682 cm^3
• 极化性: 40.096207 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 0.53
• LOG S: -1.04
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5