5-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1,7-dimethyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione

• ChemBase编号: 379349
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1(c2c(c(=O)[nH]c1=O)c(C(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1)cc(n2)C)C
• Canonical SMILES: Cc1cc(C(=O)N2C[C@@H]([C@H](C2)N)c2ccccc2)c2c(n1)n(C)c(=O)[nH]c2=O
• InChI: InChI=1S/C20H21N5O3/c1-11-8-13(16-17(22-11)24(2)20(28)23-18(16)26)19(27)25-9-14(15(21)10-25)12-6-4-3-5-7-12/h3-8,14-15H,9-10,21H2,1-2H3,(H,23,26,28)/t14-,15+/m1/s1
• InChIKey: KMDZJJNPCNGHMR-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1,7-dimethyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
• IUPAC传统名: 5-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1,7-dimethyl-3H-pyrido[2,3-d]pyrimidine-2,4-dione
• 别名: 5-{[(3R*,4S*)-3-amino-4-phenylpyrrolidin-1-yl]carbonyl}-1,7-dimethylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.669142
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7187746
• LogD (pH = 7.4): -1.4047878
• Log P: -0.42337224
• 摩尔折射率: 103.5397 cm^3
• 极化性: 38.813313 Å^3
• 极化表面积: 108.63 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: 5
• 质子供体: 2
• Log P: -1.99
• LOG S: -1.58
• 极化表面积: 114.08 Å^2
• 可自由旋转的化学键: 2