(2S,4R)-4-amino-1-[3-(2,3-dihydro-1H-isoindol-2-yl)propanoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 524190
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)C(=O)CCN1Cc2c(C1)cccc2
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)CCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H28N4O2/c1-13(2)21-19(25)17-9-16(20)12-23(17)18(24)7-8-22-10-14-5-3-4-6-15(14)11-22/h3-6,13,16-17H,7-12,20H2,1-2H3,(H,21,25)/t16-,17+/m1/s1
• InChIKey: VGJQDSJZWWZBOB-SJORKVTESA-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)propanoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[3-(1,3-dihydroisoindol-2-yl)propanoyl]-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[3-(1,3-dihydro-2H-isoindol-2-yl)propanoyl]-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.36976
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.2678914
• LogD (pH = 7.4): -2.3142653
• Log P: 0.05254953
• 摩尔折射率: 97.7875 cm^3
• 极化性: 38.27327 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.11
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5