(2S,4S)-N-ethyl-1-(furan-2-ylmethyl)-4-[3-(pyridin-4-yl)propanamido]pyrrolidine-2-carboxamide

• ChemBase编号: 839459
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCc1ccncc1)Cc1occc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccco1)NC(=O)CCc1ccncc1
• InChI: InChI=1S/C20H26N4O3/c1-2-22-20(26)18-12-16(13-24(18)14-17-4-3-11-27-17)23-19(25)6-5-15-7-9-21-10-8-15/h3-4,7-11,16,18H,2,5-6,12-14H2,1H3,(H,22,26)(H,23,25)/t16-,18-/m0/s1
• InChIKey: HINLRWIYTUBHSL-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(furan-2-ylmethyl)-4-[3-(pyridin-4-yl)propanamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(furan-2-ylmethyl)-4-[3-(pyridin-4-yl)propanamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(2-furylmethyl)-4-[(3-pyridin-4-ylpropanoyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.708298
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.56350535
• LogD (pH = 7.4): 0.4298995
• Log P: 0.46967095
• 摩尔折射率: 101.4152 cm^3
• 极化性: 39.36976 Å^3
• 极化表面积: 87.47 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: 2
• Log P: -0.34
• LOG S: -1.62
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 8