6-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 773046
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1c1ccccc1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C17H20N4O3/c1-19-14(8-15(22)20(2)17(19)24)16(23)21-9-12(13(18)10-21)11-6-4-3-5-7-11/h3-8,12-13H,9-10,18H2,1-2H3/t12-,13+/m1/s1
• InChIKey: RPXWLAVQZRFYFK-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{[(3R*,4S*)-3-amino-4-phenylpyrrolidin-1-yl]carbonyl}-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2772853
• LogD (pH = 7.4): -1.9559785
• Log P: -0.37555727
• 摩尔折射率: 89.7114 cm^3
• 极化性: 34.06233 Å^3
• 极化表面积: 86.95 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: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.04
• 极化表面积: 90.33 Å^2
• 可自由旋转的化学键: 2