(2S,4S)-4-amino-N-methyl-1-[2-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-1-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 699822
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: N1(C(=O)N(Cc2c1cccc2)C)CC(=O)N1[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)CN1C(=O)N(C)Cc2c1cccc2)N
• InChI: InChI=1S/C17H23N5O3/c1-19-16(24)14-7-12(18)9-21(14)15(23)10-22-13-6-4-3-5-11(13)8-20(2)17(22)25/h3-6,12,14H,7-10,18H2,1-2H3,(H,19,24)/t12-,14-/m0/s1
• InChIKey: KTIXVDDKMZHICX-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-[2-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-1-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-methyl-1-[2-(3-methyl-2-oxo-4H-quinazolin-1-yl)acetyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-methyl-1-[(3-methyl-2-oxo-3,4-dihydroquinazolin-1(2H)-yl)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.899368
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.6233673
• LogD (pH = 7.4): -3.421559
• Log P: -1.6836599
• 摩尔折射率: 91.827 cm^3
• 极化性: 35.44236 Å^3
• 极化表面积: 98.98 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: -0.5
• LOG S: -2.6
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 3