2-cyclopropyl-9-(3-methyl-2-phenylbutanoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 660267
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(c1ccccc1)C(C)C)CC2)C1CC1
• Canonical SMILES: CC(C(C(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CC1)c1ccccc1)C
• InChI: InChI=1S/C23H32N2O2/c1-17(2)21(18-6-4-3-5-7-18)22(27)24-14-12-23(13-15-24)11-10-20(26)25(16-23)19-8-9-19/h3-7,17,19,21H,8-16H2,1-2H3
• InChIKey: MFXFHUMUWLTGGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-(3-methyl-2-phenylbutanoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-(3-methyl-2-phenylbutanoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-(3-methyl-2-phenylbutanoyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.876085
• LogD (pH = 7.4): 2.8760855
• Log P: 2.8760855
• 摩尔折射率: 107.0786 cm^3
• 极化性: 41.864002 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.64
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4