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

• ChemBase编号: 432757
• 分子式: C18H32N6O
• 平均质量: 348.48628
• 单一同位素质量: 348.26375967
• SMILES: c1(n(cnn1)CC)CN1CCC2(CN(C(=O)CC2)CCN(C)C)CC1
• Canonical SMILES: CCn1cnnc1CN1CCC2(CC1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C18H32N6O/c1-4-23-15-19-20-16(23)13-22-9-7-18(8-10-22)6-5-17(25)24(14-18)12-11-21(2)3/h15H,4-14H2,1-3H3
• InChIKey: YEPUCMFXJNKPMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-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): -5.0149655
• LogD (pH = 7.4): -1.8657039
• Log P: -0.60744077
• 摩尔折射率: 101.9252 cm^3
• 极化性: 38.45337 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6
• 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: -2.19
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6