8-{[2-(ethylamino)pyrimidin-5-yl]methyl}-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 823601
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: C1(=O)NC2(CC1c1ccccc1)CCN(Cc1cnc(nc1)NCC)CC2
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC2(CC1)NC(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C21H27N5O/c1-2-22-20-23-13-16(14-24-20)15-26-10-8-21(9-11-26)12-18(19(27)25-21)17-6-4-3-5-7-17/h3-7,13-14,18H,2,8-12,15H2,1H3,(H,25,27)(H,22,23,24)
• InChIKey: KYHWUHVWLOKGKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(ethylamino)pyrimidin-5-yl]methyl}-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[2-(ethylamino)pyrimidin-5-yl]methyl}-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[2-(ethylamino)-5-pyrimidinyl]methyl}-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.81615
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.82013214
• LogD (pH = 7.4): 0.8839871
• Log P: 1.3570907
• 摩尔折射率: 108.4334 cm^3
• 极化性: 40.801865 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.53
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5