(2S,4R)-4-amino-1-{3-[(2,3-dihydro-1H-inden-5-yl)carbamoyl]propanoyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 453698
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)C(=O)CCC(=O)Nc1cc2c(cc1)CCC2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)CCC(=O)Nc1ccc2c(c1)CCC2)N
• InChI: InChI=1S/C19H26N4O3/c1-21-19(26)16-10-14(20)11-23(16)18(25)8-7-17(24)22-15-6-5-12-3-2-4-13(12)9-15/h5-6,9,14,16H,2-4,7-8,10-11,20H2,1H3,(H,21,26)(H,22,24)/t14-,16+/m1/s1
• InChIKey: QGAPJAONHGLIBT-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-{3-[(2,3-dihydro-1H-inden-5-yl)carbamoyl]propanoyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-{3-[(2,3-dihydro-1H-inden-5-yl)carbamoyl]propanoyl}-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[4-(2,3-dihydro-1H-inden-5-ylamino)-4-oxobutanoyl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.434814
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.9979074
• LogD (pH = 7.4): -1.7961177
• Log P: -0.058194906
• 摩尔折射率: 99.3763 cm^3
• 极化性: 37.816544 Å^3
• 极化表面积: 104.53 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: 3
• Log P: 0.21
• LOG S: -3.3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5