(2S,4S)-N-ethyl-4-[2-(3-hydroxyphenyl)acetamido]-1-(oxan-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 754986
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1cc(O)ccc1)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C20H29N3O4/c1-2-21-20(26)18-12-15(13-23(18)16-6-8-27-9-7-16)22-19(25)11-14-4-3-5-17(24)10-14/h3-5,10,15-16,18,24H,2,6-9,11-13H2,1H3,(H,21,26)(H,22,25)/t15-,18-/m0/s1
• InChIKey: MVLQSGQVWHFSHK-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[2-(3-hydroxyphenyl)acetamido]-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-[2-(3-hydroxyphenyl)acetamido]-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-{[(3-hydroxyphenyl)acetyl]amino}-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.4458685
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.061316
• LogD (pH = 7.4): -0.36108658
• Log P: -0.039156657
• 摩尔折射率: 102.424 cm^3
• 极化性: 39.910168 Å^3
• 极化表面积: 90.9 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: 5
• 质子供体: 3
• Log P: 0.99
• LOG S: -2.2
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6