(2S,4S)-4-amino-1-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoacetyl]-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 707763
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)C(=O)N2c3c(CC2)cccc3)[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)C(=O)N1CCc2c1cccc2)N)CC
• InChI: InChI=1S/C19H26N4O3/c1-3-21(4-2)17(24)16-11-14(20)12-23(16)19(26)18(25)22-10-9-13-7-5-6-8-15(13)22/h5-8,14,16H,3-4,9-12,20H2,1-2H3/t14-,16-/m0/s1
• InChIKey: BUIMEDBQLZCLQY-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoacetyl]-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[2-(2,3-dihydroindol-1-yl)-2-oxoacetyl]-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-[2,3-dihydro-1H-indol-1-yl(oxo)acetyl]-N,N-diethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 18.388063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9530046
• LogD (pH = 7.4): -1.545768
• Log P: -0.0899025
• 摩尔折射率: 98.2161 cm^3
• 极化性: 37.965473 Å^3
• 极化表面积: 86.95 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: 4
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.57
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 4