5-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 333040
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H19N3O4/c24-17-11-23(19(26)16-10-21-20(27)22-18(16)25)8-7-15(17)14-6-5-12-3-1-2-4-13(12)9-14/h1-6,9-10,15,17,24H,7-8,11H2,(H2,21,22,25,27)/t15-,17+/m0/s1
• InChIKey: OAEQVUUSNGXZGR-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.973761
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6359334
• LogD (pH = 7.4): 0.6247733
• Log P: 0.6360777
• 摩尔折射率: 98.1795 cm^3
• 极化性: 38.791023 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.02
• LOG S: -2.73
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 2