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

• ChemBase编号: 605187
• 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(Cc1ncccn1)CC2)c1ccccc1)C1CC1
• Canonical SMILES: O=C1N(CC2(CC1c1ccccc1)CCN(CC2)Cc1ncccn1)C1CC1
• InChI: InChI=1S/C23H28N4O/c28-22-20(18-5-2-1-3-6-18)15-23(17-27(22)19-7-8-19)9-13-26(14-10-23)16-21-24-11-4-12-25-21/h1-6,11-12,19-20H,7-10,13-17H2
• InChIKey: MGIIKTFYSVEWDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-phenyl-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-4-phenyl-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-4-phenyl-9-(2-pyrimidinylmethyl)-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): 1.548631
• LogD (pH = 7.4): 2.4966245
• Log P: 2.5426533
• 摩尔折射率: 109.8185 cm^3
• 极化性: 42.622498 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.98
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4