(2S,4S)-4-amino-N-ethyl-1-[2-(naphthalen-1-yl)ethanesulfonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 836853
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: N1(S(=O)(=O)CCc2c3c(ccc2)cccc3)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)CCc1cccc2c1cccc2)N
• InChI: InChI=1S/C19H25N3O3S/c1-2-21-19(23)18-12-16(20)13-22(18)26(24,25)11-10-15-8-5-7-14-6-3-4-9-17(14)15/h3-9,16,18H,2,10-13,20H2,1H3,(H,21,23)/t16-,18-/m0/s1
• InChIKey: FOUGALOEZMDAOZ-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-[2-(naphthalen-1-yl)ethanesulfonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-[2-(naphthalen-1-yl)ethanesulfonyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-ethyl-1-{[2-(1-naphthyl)ethyl]sulfonyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.228296
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2524505
• LogD (pH = 7.4): -1.0297165
• Log P: 0.681602
• 摩尔折射率: 101.6157 cm^3
• 极化性: 41.715176 Å^3
• 极化表面积: 92.5 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: 1.6
• LOG S: -3.3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 5