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

• ChemBase编号: 630390
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(n(cnn1)CC)CN1CCC2(CN(C(=O)CC2)Cc2cnccc2)CC1
• Canonical SMILES: CCn1cnnc1CN1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C20H28N6O/c1-2-25-16-22-23-18(25)14-24-10-7-20(8-11-24)6-5-19(27)26(15-20)13-17-4-3-9-21-12-17/h3-4,9,12,16H,2,5-8,10-11,13-15H2,1H3
• InChIKey: YACNSHNCORRPNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-2-(pyridin-3-ylmethyl)-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): -1.7444066
• LogD (pH = 7.4): -0.2791942
• Log P: -0.11928459
• 摩尔折射率: 106.3618 cm^3
• 极化性: 40.094257 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: 0.52
• LOG S: -1.03
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5