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

• ChemBase编号: 436785
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: N1(C(=O)C(CC2(C1)CCN(c1nc(nc(c1)C)N)CC2)c1ccccc1)C1CC1
• Canonical SMILES: O=C1C(CC2(CN1C1CC1)CCN(CC2)c1cc(C)nc(n1)N)c1ccccc1
• InChI: InChI=1S/C23H29N5O/c1-16-13-20(26-22(24)25-16)27-11-9-23(10-12-27)14-19(17-5-3-2-4-6-17)21(29)28(15-23)18-7-8-18/h2-6,13,18-19H,7-12,14-15H2,1H3,(H2,24,25,26)
• InChIKey: JPBTZKZWCRQCEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-amino-6-methylpyrimidin-4-yl)-2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-amino-6-methylpyrimidin-4-yl)-2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-amino-6-methylpyrimidin-4-yl)-2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 17.022741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9177044
• LogD (pH = 7.4): 2.0522127
• Log P: 2.7603652
• 摩尔折射率: 115.7451 cm^3
• 极化性: 43.2902 Å^3
• 极化表面积: 75.35 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: 1
• Log P: 2.87
• LOG S: -4.5
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3