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

• ChemBase编号: 411040
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: N1(C(=O)C(CC2(C1)CCN(c1nc(ncc1)C)CC2)c1ccccc1)C1CC1
• Canonical SMILES: Cc1nccc(n1)N1CCC2(CC1)CC(c1ccccc1)C(=O)N(C2)C1CC1
• InChI: InChI=1S/C23H28N4O/c1-17-24-12-9-21(25-17)26-13-10-23(11-14-26)15-20(18-5-3-2-4-6-18)22(28)27(16-23)19-7-8-19/h2-6,9,12,19-20H,7-8,10-11,13-16H2,1H3
• InChIKey: NBAQAYXCDGHSHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-(2-methylpyrimidin-4-yl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-(2-methylpyrimidin-4-yl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-(2-methyl-4-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): 2.6213293
• LogD (pH = 7.4): 3.4464076
• Log P: 3.481069
• 摩尔折射率: 111.1316 cm^3
• 极化性: 42.152554 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: 2.58
• LOG S: -4.15
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3