(2S,4S)-N-ethyl-4-(3-hydroxybenzamido)-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 543428
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cc(O)ccc2)C1)Cc1cscc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cscc1)NC(=O)c1cccc(c1)O
• InChI: InChI=1S/C19H23N3O3S/c1-2-20-19(25)17-9-15(11-22(17)10-13-6-7-26-12-13)21-18(24)14-4-3-5-16(23)8-14/h3-8,12,15,17,23H,2,9-11H2,1H3,(H,20,25)(H,21,24)/t15-,17-/m0/s1
• InChIKey: GMBQWTMBLWUKCN-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(3-hydroxybenzamido)-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(3-hydroxybenzamido)-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(3-hydroxybenzoyl)amino]-1-(3-thienylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.826288
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.651933
• LogD (pH = 7.4): 1.6134579
• Log P: 1.6792393
• 摩尔折射率: 101.6155 cm^3
• 极化性: 38.77124 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 0.87
• LOG S: -2.09
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6