(2S,4S)-4-amino-N-ethyl-1-(3-methyl-4-oxo-3,4-dihydroquinazoline-7-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 491574
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: N1(C(=O)c2cc3c(c(=O)n(cn3)C)cc2)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc2c(c1)ncn(c2=O)C)N
• InChI: InChI=1S/C17H21N5O3/c1-3-19-15(23)14-7-11(18)8-22(14)16(24)10-4-5-12-13(6-10)20-9-21(2)17(12)25/h4-6,9,11,14H,3,7-8,18H2,1-2H3,(H,19,23)/t11-,14-/m0/s1
• InChIKey: FFFPUIRWRLTRGO-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-(3-methyl-4-oxo-3,4-dihydroquinazoline-7-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-(3-methyl-4-oxoquinazoline-7-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-ethyl-1-[(3-methyl-4-oxo-3,4-dihydroquinazolin-7-yl)carbonyl]-L-prolinamide

理论计算性质

Provided by Chembridge

• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: -2.74
• LOG S: -0.67

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.716637
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.078871
• LogD (pH = 7.4): -2.8764727
• Log P: -1.1388906
• 摩尔折射率: 94.4817 cm^3
• 极化性: 34.610905 Å^3
• 极化表面积: 108.1 Å^2