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

• ChemBase编号: 785329
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(nc(nn1C)C)CN1CCC2(CN(C(=O)CC2)CC2CC2)CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCN(CC2)Cc1nc(nn1C)C
• InChI: InChI=1S/C18H29N5O/c1-14-19-16(21(2)20-14)12-22-9-7-18(8-10-22)6-5-17(24)23(13-18)11-15-3-4-15/h15H,3-13H2,1-2H3
• InChIKey: JHCIJDCMUAMHHP-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.48328894
• LogD (pH = 7.4): 0.86588985
• Log P: 1.0049565
• 摩尔折射率: 105.7337 cm^3
• 极化性: 36.11315 Å^3
• 极化表面积: 54.26 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: 0.99
• LOG S: -2.46
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4