5-{2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 747995
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(C(=O)Cc2c(=O)[nH]c(=O)[nH]c2)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C21H25N3O4/c25-18(12-14-13-22-20(27)23-19(14)26)24-11-10-21(28,15-6-2-1-3-7-15)16-8-4-5-9-17(16)24/h1-3,6-7,13,16-17,28H,4-5,8-12H2,(H2,22,23,26,27)/t16-,17-,21+/m0/s1
• InChIKey: QWWLDRCJBKQMTQ-XGHQBKJUSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[(4S*,4aS*,8aS*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.673453
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6705319
• LogD (pH = 7.4): 0.66827977
• Log P: 0.6705611
• 摩尔折射率: 102.5929 cm^3
• 极化性: 39.797325 Å^3
• 极化表面积: 98.74 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: 3
• Log P: 2.18
• LOG S: -3.86
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 3