(2S,4S)-N-ethyl-1-(furan-2-carbonyl)-4-[2-(thiophen-3-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 503911
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: N1(C(=O)c2occc2)[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1cscc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccco1)NC(=O)Cc1ccsc1
• InChI: InChI=1S/C18H21N3O4S/c1-2-19-17(23)14-9-13(20-16(22)8-12-5-7-26-11-12)10-21(14)18(24)15-4-3-6-25-15/h3-7,11,13-14H,2,8-10H2,1H3,(H,19,23)(H,20,22)/t13-,14-/m0/s1
• InChIKey: WJEFGOUVWFFLTM-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(furan-2-carbonyl)-4-[2-(thiophen-3-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(furan-2-carbonyl)-4-[2-(thiophen-3-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(2-furoyl)-4-[(3-thienylacetyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.47916
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3798123
• LogD (pH = 7.4): 0.3798123
• Log P: 0.37981233
• 摩尔折射率: 96.406 cm^3
• 极化性: 36.65151 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.94
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 6