2-cyclopropyl-9-(4,6-dimethylpyrimidin-2-yl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 643345
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: N1(C(=O)C(CC2(C1)CCN(c1nc(cc(n1)C)C)CC2)c1ccccc1)C1CC1
• Canonical SMILES: O=C1C(CC2(CN1C1CC1)CCN(CC2)c1nc(C)cc(n1)C)c1ccccc1
• InChI: InChI=1S/C24H30N4O/c1-17-14-18(2)26-23(25-17)27-12-10-24(11-13-27)15-21(19-6-4-3-5-7-19)22(29)28(16-24)20-8-9-20/h3-7,14,20-21H,8-13,15-16H2,1-2H3
• InChIKey: JPGSFRPFVHGIFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-(4,6-dimethylpyrimidin-2-yl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-(4,6-dimethylpyrimidin-2-yl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-(4,6-dimethyl-2-pyrimidinyl)-4-phenyl-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): 3.008619
• LogD (pH = 7.4): 3.124501
• Log P: 3.1262038
• 摩尔折射率: 115.3227 cm^3
• 极化性: 43.919674 Å^3
• 极化表面积: 49.33 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: 4.18
• LOG S: -5.62
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3