6-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-3,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 679419
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c12c(sc(c1C)C(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1)ncn(c2=O)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)n(cn2)C)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C19H20N4O2S/c1-11-15-17(21-10-22(2)18(15)24)26-16(11)19(25)23-8-13(14(20)9-23)12-6-4-3-5-7-12/h3-7,10,13-14H,8-9,20H2,1-2H3/t13-,14+/m1/s1
• InChIKey: ACZRQOBFQLWNHW-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-3,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
• 别名: 6-{[(3R*,4S*)-3-amino-4-phenylpyrrolidin-1-yl]carbonyl}-3,5-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2987094
• LogD (pH = 7.4): 0.022628874
• Log P: 1.6030546
• 摩尔折射率: 102.7867 cm^3
• 极化性: 37.89326 Å^3
• 极化表面积: 79.0 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: 0.98
• LOG S: -2.72
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 2