5-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 762615
• 分子式: C17H17N3O6
• 平均质量: 359.33338
• 单一同位素质量: 359.11173528
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=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)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H17N3O6/c21-12-7-20(16(23)11-6-18-17(24)19-15(11)22)4-3-10(12)9-1-2-13-14(5-9)26-8-25-13/h1-2,5-6,10,12,21H,3-4,7-8H2,(H2,18,19,22,24)/t10-,12+/m0/s1
• InChIKey: NLKLJWDXMUFQMY-CMPLNLGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.973761
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.7303099
• LogD (pH = 7.4): -0.74147
• Log P: -0.7301656
• 摩尔折射率: 87.4962 cm^3
• 极化性: 33.917744 Å^3
• 极化表面积: 117.2 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: 6
• 质子供体: 3
• Log P: -0.59
• LOG S: -2.63
• 极化表面积: 124.72 Å^2
• 可自由旋转的化学键: 2