1-{2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 708726
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)Cn2c(=O)nccc2)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)Cn1cccnc1=O
• InChI: InChI=1S/C21H25N3O3/c25-19(15-23-13-6-12-22-20(23)26)24-14-11-21(27,16-7-2-1-3-8-16)17-9-4-5-10-18(17)24/h1-3,6-8,12-13,17-18,27H,4-5,9-11,14-15H2/t17-,18-,21+/m0/s1
• InChIKey: OTFQIZVBIVGQEI-BBTUJRGHSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]-2-oxoethyl}pyrimidin-2-one
• 别名: 1-{2-[(4S*,4aS*,8aS*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]-2-oxoethyl}-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 13.7875395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0612274
• LogD (pH = 7.4): 1.0612274
• Log P: 1.0612276
• 摩尔折射率: 102.0602 cm^3
• 极化性: 39.291027 Å^3
• 极化表面积: 73.21 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: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.37
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3