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

• ChemBase编号: 638808
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: n1(nc(nc1C)C)CC(C(=O)N1CCC2(CN(C(=O)CC2)C2CC2)CC1)C
• Canonical SMILES: O=C(C(Cn1nc(nc1C)C)C)N1CCC2(CC1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C20H31N5O2/c1-14(12-25-16(3)21-15(2)22-25)19(27)23-10-8-20(9-11-23)7-6-18(26)24(13-20)17-4-5-17/h14,17H,4-13H2,1-3H3
• InChIKey: PAHULBYDLWNGPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[3-(dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-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): 0.7268581
• LogD (pH = 7.4): 0.7277879
• Log P: 0.7277998
• 摩尔折射率: 114.548 cm^3
• 极化性: 39.504017 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: 0.38
• LOG S: -2.25
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4