5-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carbonyl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 361112
• 分子式: C15H23N3O5
• 平均质量: 325.36022
• 单一同位素质量: 325.16377085
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C15H23N3O5/c1-10-8-18(6-4-15(10,22)5-7-23-3)13(20)11-9-17(2)14(21)16-12(11)19/h9-10,22H,4-8H2,1-3H3,(H,16,19,21)/t10-,15-/m1/s1
• InChIKey: VBEPBEJFUQEPMK-MEBBXXQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.976132
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6699699
• LogD (pH = 7.4): -1.6810699
• Log P: -1.6698263
• 摩尔折射率: 82.4951 cm^3
• 极化性: 31.726954 Å^3
• 极化表面积: 99.18 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: 5
• 质子供体: 2
• Log P: -2.04
• LOG S: -1.14
• 极化表面积: 104.63 Å^2
• 可自由旋转的化学键: 4