1-{2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 560293
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CC(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C18H22N4O2/c1-12-8-13(2)22(18(24)20-12)11-17(23)21-9-15(16(19)10-21)14-6-4-3-5-7-14/h3-8,15-16H,9-11,19H2,1-2H3/t15-,16+/m1/s1
• InChIKey: GLHOJIWTDXFTMQ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{2-[(3R*,4S*)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.205873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.983667
• LogD (pH = 7.4): -1.6626064
• Log P: -0.08184415
• 摩尔折射率: 92.9991 cm^3
• 极化性: 35.398994 Å^3
• 极化表面积: 79.0 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: 1
• Log P: 0.42
• LOG S: -1.94
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 3