9-[3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-2-(propan-2-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 678230
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1(nc(nc1C)C)CC(C(=O)N1CCC2(CN(C(=O)CC2)C(C)C)CC1)C
• Canonical SMILES: O=C(C(Cn1nc(nc1C)C)C)N1CCC2(CC1)CCC(=O)N(C2)C(C)C
• InChI: InChI=1S/C20H33N5O2/c1-14(2)24-13-20(7-6-18(24)26)8-10-23(11-9-20)19(27)15(3)12-25-17(5)21-16(4)22-25/h14-15H,6-13H2,1-5H3
• InChIKey: JDPMYUUNONURSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-2-(propan-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[3-(dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-2-isopropyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-2-isopropyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0513524
• LogD (pH = 7.4): 1.0522826
• Log P: 1.0522945
• 摩尔折射率: 116.5042 cm^3
• 极化性: 40.224438 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 0.89
• LOG S: -2.7
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4