1-{3-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 624178
• 分子式: C14H21N3O4
• 平均质量: 295.33424
• 单一同位素质量: 295.15320617
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C14H21N3O4/c1-10-9-17(8-5-14(10,2)21)12(19)4-7-16-6-3-11(18)15-13(16)20/h3,6,10,21H,4-5,7-9H2,1-2H3,(H,15,18,20)/t10-,14+/m1/s1
• InChIKey: IBVKSIOWQLEPIB-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-[(3R*,4S*)-4-hydroxy-3,4-dimethyl-1-piperidinyl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.762026
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1982732
• LogD (pH = 7.4): -1.2001109
• Log P: -1.1982496
• 摩尔折射率: 76.0445 cm^3
• 极化性: 29.159185 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.86
• LOG S: -1.93
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 3