2-cyclopropyl-9-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 447329
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(nc(nn1C)C)CN1CCC2(CN(C(=O)CC2)C2CC2)CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCN(CC2)Cc1nc(nn1C)C
• InChI: InChI=1S/C17H27N5O/c1-13-18-15(20(2)19-13)11-21-9-7-17(8-10-21)6-5-16(23)22(12-17)14-3-4-14/h14H,3-12H2,1-2H3
• InChIKey: SPGNXJBYWOZZKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8009641
• LogD (pH = 7.4): 0.54821444
• Log P: 0.687281
• 摩尔折射率: 101.0029 cm^3
• 极化性: 34.274998 Å^3
• 极化表面积: 54.26 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 0.45
• LOG S: -1.9
• 极化表面积: 54.26 Å^2