(2S,4S)-N-ethyl-4-{3-[(3-methoxyphenyl)formamido]propanamido}-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 526757
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCNC(=O)c1cc(OC)ccc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)CCNC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C19H28N4O4/c1-4-20-19(26)16-11-14(12-23(16)2)22-17(24)8-9-21-18(25)13-6-5-7-15(10-13)27-3/h5-7,10,14,16H,4,8-9,11-12H2,1-3H3,(H,20,26)(H,21,25)(H,22,24)/t14-,16-/m0/s1
• InChIKey: WMNHFLJXPNWUOV-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-{3-[(3-methoxyphenyl)formamido]propanamido}-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-{3-[(3-methoxyphenyl)formamido]propanamido}-1-methylpyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-{[N-(3-methoxybenzoyl)-beta-alanyl]amino}-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.474156
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9210291
• LogD (pH = 7.4): -0.6574889
• Log P: -0.5480522
• 摩尔折射率: 101.8823 cm^3
• 极化性: 39.189285 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.13
• LOG S: -2.29
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 8