1-{3-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 338392
• 分子式: C19H21N3O6
• 平均质量: 387.38654
• 单一同位素质量: 387.14303541
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H21N3O6/c23-14-10-22(18(25)5-8-21-7-4-17(24)20-19(21)26)6-3-13(14)12-1-2-15-16(9-12)28-11-27-15/h1-2,4,7,9,13-14,23H,3,5-6,8,10-11H2,(H,20,24,26)/t13-,14+/m0/s1
• InChIKey: XPGVPHUIHIKXSX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-oxopropyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.762023
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.37876016
• LogD (pH = 7.4): -0.38059792
• Log P: -0.3787366
• 摩尔折射率: 97.1026 cm^3
• 极化性: 37.566 Å^3
• 极化表面积: 108.41 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: 6
• 质子供体: 2
• Log P: -0.2
• LOG S: -3.16
• 极化表面积: 113.86 Å^2
• 可自由旋转的化学键: 4