(2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-[(propan-2-yl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 843419
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NC(C)C
• InChI: InChI=1S/C18H27N3O/c1-12(2)20-15-10-17(18(22)19-3)21(11-15)16-8-13-6-4-5-7-14(13)9-16/h4-7,12,15-17,20H,8-11H2,1-3H3,(H,19,22)/t15-,17-/m0/s1
• InChIKey: RDQQRABCOYOMRW-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-[(propan-2-yl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-(isopropylamino)-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-(isopropylamino)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 16.016144
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8414215
• LogD (pH = 7.4): -0.75604385
• Log P: 1.7668139
• 摩尔折射率: 89.3427 cm^3
• 极化性: 35.083584 Å^3
• 极化表面积: 44.37 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: 1.8
• LOG S: -1.78
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3