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

• ChemBase编号: 696712
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: n1(nc(nc1C)C)CC(C(=O)N1CCC2(CN(C(=O)CC2)C2CCCC2)CC1)C
• Canonical SMILES: O=C(C(Cn1nc(nc1C)C)C)N1CCC2(CC1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C22H35N5O2/c1-16(14-27-18(3)23-17(2)24-27)21(29)25-12-10-22(11-13-25)9-8-20(28)26(15-22)19-6-4-5-7-19/h16,19H,4-15H2,1-3H3
• InChIKey: XAUQFDAGJFYDRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-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-cyclopentyl-9-[3-(dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-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): 1.5673369
• LogD (pH = 7.4): 1.5682663
• Log P: 1.5682782
• 摩尔折射率: 123.75 cm^3
• 极化性: 43.17638 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: 1.5
• LOG S: -3.41
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4