2-cyclopropyl-9-(6-methoxypyrimidin-4-yl)-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 545336
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(C2CC2)CC(CC2(C1)CCN(c1cc(ncn1)OC)CC2)c1ccccc1
• Canonical SMILES: COc1ncnc(c1)N1CCC2(CC1)CN(CC(C2)c1ccccc1)C1CC1
• InChI: InChI=1S/C23H30N4O/c1-28-22-13-21(24-17-25-22)26-11-9-23(10-12-26)14-19(18-5-3-2-4-6-18)15-27(16-23)20-7-8-20/h2-6,13,17,19-20H,7-12,14-16H2,1H3
• InChIKey: VJXKCIGRKHKCMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-(6-methoxypyrimidin-4-yl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-cyclopropyl-9-(6-methoxypyrimidin-4-yl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-cyclopropyl-9-(6-methoxy-4-pyrimidinyl)-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.52705437
• LogD (pH = 7.4): 1.8192153
• Log P: 3.9898078
• 摩尔折射率: 113.5555 cm^3
• 极化性: 43.154945 Å^3
• 极化表面积: 41.49 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: 4.12
• LOG S: -4.47
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4