(2S,4R)-4-amino-N-ethyl-1-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 574112
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)Cn1cnc2c(c1=O)cccc2)N
• InChI: InChI=1S/C17H21N5O3/c1-2-19-16(24)14-7-11(18)8-22(14)15(23)9-21-10-20-13-6-4-3-5-12(13)17(21)25/h3-6,10-11,14H,2,7-9,18H2,1H3,(H,19,24)/t11-,14+/m1/s1
• InChIKey: HRPSUEOPWNMGBY-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-ethyl-1-[(4-oxoquinazolin-3(4H)-yl)acetyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.858614
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.259337
• LogD (pH = 7.4): -3.0564036
• Log P: -1.3184903
• 摩尔折射率: 93.3101 cm^3
• 极化性: 34.82154 Å^3
• 极化表面积: 108.1 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.78
• LOG S: -2.35
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 4