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

• ChemBase编号: 690175
• 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(ccn1)C)CC2)c1ccccc1)C1CC1
• Canonical SMILES: O=C1C(CC2(CN1C1CC1)CCN(CC2)c1nccc(n1)C)c1ccccc1
• InChI: InChI=1S/C23H28N4O/c1-17-9-12-24-22(25-17)26-13-10-23(11-14-26)15-20(18-5-3-2-4-6-18)21(28)27(16-23)19-7-8-19/h2-6,9,12,19-20H,7-8,10-11,13-16H2,1H3
• InChIKey: ZSSZBUWVRUSDEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-(4-methylpyrimidin-2-yl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-(4-methylpyrimidin-2-yl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-(4-methyl-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): 2.9766698
• LogD (pH = 7.4): 2.9945998
• Log P: 2.9948337
• 摩尔折射率: 110.7312 cm^3
• 极化性: 42.155533 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: 3.72
• LOG S: -5.12
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3