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

• ChemBase编号: 857431
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: n1(C(C(=O)N2CCC3(CN(C(=O)CC3)C3CC3)CC2)C)ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)C(C(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CC1)C
• InChI: InChI=1S/C19H28N4O2/c1-14-11-20-23(12-14)15(2)18(25)21-9-7-19(8-10-21)6-5-17(24)22(13-19)16-3-4-16/h11-12,15-16H,3-10,13H2,1-2H3
• InChIKey: ZBWYWIZSLSYQCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.95169574
• LogD (pH = 7.4): 0.951791
• Log P: 0.95179224
• 摩尔折射率: 106.57 cm^3
• 极化性: 36.7711 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.73
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3