5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 619300
• 分子式: C17H25N3O5
• 平均质量: 351.3975
• 单一同位素质量: 351.17942092
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H25N3O5/c1-11-9-20(6-5-17(11,24)12-3-7-25-8-4-12)15(22)13-10-19(2)16(23)18-14(13)21/h10-12,24H,3-9H2,1-2H3,(H,18,21,23)/t11-,17+/m1/s1
• InChIKey: LXODMVUDQQEOEU-DIFFPNOSSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]-1-methyl-3H-pyrimidine-2,4-dione
• 别名: 5-{[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]carbonyl}-1-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.976131
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2611673
• LogD (pH = 7.4): -1.2722672
• Log P: -1.2610236
• 摩尔折射率: 89.8797 cm^3
• 极化性: 34.66838 Å^3
• 极化表面积: 99.18 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: 5
• 质子供体: 2
• Log P: -1.6
• LOG S: -1.71
• 极化表面积: 104.63 Å^2
• 可自由旋转的化学键: 2