(2S,4R)-4-amino-1-[3-(2,3-dihydro-1H-isoindol-2-yl)benzoyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 736946
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)c2cc(N3Cc4c(C3)cccc4)ccc2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cccc(c1)N1Cc2c(C1)cccc2)N
• InChI: InChI=1S/C22H26N4O2/c1-2-24-21(27)20-11-18(23)14-26(20)22(28)15-8-5-9-19(10-15)25-12-16-6-3-4-7-17(16)13-25/h3-10,18,20H,2,11-14,23H2,1H3,(H,24,27)/t18-,20+/m1/s1
• InChIKey: XRWLELIDEJMMGB-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[3-(2,3-dihydro-1H-isoindol-2-yl)benzoyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[3-(1,3-dihydroisoindol-2-yl)benzoyl]-N-ethylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[3-(1,3-dihydro-2H-isoindol-2-yl)benzoyl]-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.308793
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4699627
• LogD (pH = 7.4): -0.2678965
• Log P: 1.4696816
• 摩尔折射率: 110.3394 cm^3
• 极化性: 41.736084 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.12
• LOG S: -3.17
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4