(2S,4R)-4-amino-1-(2,3-dihydro-1H-indene-5-carbonyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 855917
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc2c(c1)CCC2)N
• InChI: InChI=1S/C16H21N3O2/c1-18-15(20)14-8-13(17)9-19(14)16(21)12-6-5-10-3-2-4-11(10)7-12/h5-7,13-14H,2-4,8-9,17H2,1H3,(H,18,20)/t13-,14+/m1/s1
• InChIKey: NUIWSRSJZBSWPB-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(2,3-dihydro-1H-indene-5-carbonyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(2,3-dihydro-1H-indene-5-carbonyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-(2,3-dihydro-1H-inden-5-ylcarbonyl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.500078
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.402826
• LogD (pH = 7.4): -1.2007632
• Log P: 0.53681487
• 摩尔折射率: 80.8762 cm^3
• 极化性: 30.860743 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.62
• LOG S: -2.08
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 2