2-cyclopropyl-9-(4-methylbenzoyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 644883
• 分子式: C26H30N2O2
• 平均质量: 402.5286
• 单一同位素质量: 402.23072821
• SMILES: N1(C(=O)C(CC2(C1)CCN(C(=O)c1ccc(cc1)C)CC2)c1ccccc1)C1CC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCC2(CC1)CN(C1CC1)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C26H30N2O2/c1-19-7-9-21(10-8-19)24(29)27-15-13-26(14-16-27)17-23(20-5-3-2-4-6-20)25(30)28(18-26)22-11-12-22/h2-10,22-23H,11-18H2,1H3
• InChIKey: AOPSRWGLHKBGRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-(4-methylbenzoyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-(4-methylbenzoyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-(4-methylbenzoyl)-4-phenyl-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): 3.8115573
• LogD (pH = 7.4): 3.8115578
• Log P: 3.8115578
• 摩尔折射率: 119.0138 cm^3
• 极化性: 45.642303 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.76
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3