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

• ChemBase编号: 721405
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(n(cnn1)C(C)C)CN1CCC2(CN(C(=O)CC2)CC2CC2)CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCN(CC2)Cc1nncn1C(C)C
• InChI: InChI=1S/C19H31N5O/c1-15(2)24-14-20-21-17(24)12-22-9-7-19(8-10-22)6-5-18(25)23(13-19)11-16-3-4-16/h14-16H,3-13H2,1-2H3
• InChIKey: MZJXOUVATKUEIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-[(4-isopropyl-4H-1,2,4-triazol-3-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): -1.0357127
• LogD (pH = 7.4): 0.39421573
• Log P: 0.57106704
• 摩尔折射率: 100.2669 cm^3
• 极化性: 38.039177 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.09
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5