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

• ChemBase编号: 860443
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1n(cnn1)C)CC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCN(CC2)Cc1nncn1C
• InChI: InChI=1S/C16H25N5O/c1-19-12-17-18-14(19)10-20-8-6-16(7-9-20)5-4-15(22)21(11-16)13-2-3-13/h12-13H,2-11H2,1H3
• InChIKey: QUASZTPARDLRGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-[(4-methyl-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): -2.0254526
• LogD (pH = 7.4): -0.66248465
• Log P: -0.5173287
• 摩尔折射率: 86.3687 cm^3
• 极化性: 32.524338 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.2
• LOG S: -2.89
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3