(2S,4S)-4-(3-cyanobenzamido)-N-ethyl-1-(furan-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 678050
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cc(C#N)ccc2)C1)Cc1occc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccco1)NC(=O)c1cccc(c1)C#N
• InChI: InChI=1S/C20H22N4O3/c1-2-22-20(26)18-10-16(12-24(18)13-17-7-4-8-27-17)23-19(25)15-6-3-5-14(9-15)11-21/h3-9,16,18H,2,10,12-13H2,1H3,(H,22,26)(H,23,25)/t16-,18-/m0/s1
• InChIKey: ZANQZOIGIDILRY-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.863068
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3574616
• LogD (pH = 7.4): 1.0933374
• Log P: 1.1187055
• 摩尔折射率: 100.6413 cm^3
• 极化性: 38.206142 Å^3
• 极化表面积: 98.37 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: 2
• Log P: 0.32
• LOG S: -3.72
• 极化表面积: 98.37 Å^2
• 可自由旋转的化学键: 6