(2S,4S)-4-amino-N,N-diethyl-1-(3-fluoro-4-methoxybenzenesulfonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 503200
• 分子式: C16H24FN3O4S
• 平均质量: 373.4428632
• 单一同位素质量: 373.14715548
• SMILES: S(=O)(=O)(N1[C@H](C(=O)N(CC)CC)C[C@@H](C1)N)c1cc(c(cc1)OC)F
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)c1ccc(c(c1)F)OC)N)CC
• InChI: InChI=1S/C16H24FN3O4S/c1-4-19(5-2)16(21)14-8-11(18)10-20(14)25(22,23)12-6-7-15(24-3)13(17)9-12/h6-7,9,11,14H,4-5,8,10,18H2,1-3H3/t11-,14-/m0/s1
• InChIKey: OUGWBVCRFBSQJA-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-(3-fluoro-4-methoxybenzenesulfonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-(3-fluoro-4-methoxybenzenesulfonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N,N-diethyl-1-[(3-fluoro-4-methoxyphenyl)sulfonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 16.966871
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7271297
• LogD (pH = 7.4): -1.5041082
• Log P: 0.20684247
• 摩尔折射率: 92.148 cm^3
• 极化性: 36.472454 Å^3
• 极化表面积: 92.94 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: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.48
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5