(2S,4S)-4-{2-[(dimethylcarbamoyl)amino]acetamido}-N-ethyl-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 548418
• 分子式: C18H29N5O4
• 平均质量: 379.45396
• 单一同位素质量: 379.22195443
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CNC(=O)N(C)C)Cc1oc(cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(o1)C)NC(=O)CNC(=O)N(C)C
• InChI: InChI=1S/C18H29N5O4/c1-5-19-17(25)15-8-13(21-16(24)9-20-18(26)22(3)4)10-23(15)11-14-7-6-12(2)27-14/h6-7,13,15H,5,8-11H2,1-4H3,(H,19,25)(H,20,26)(H,21,24)/t13-,15-/m0/s1
• InChIKey: KKECCRSBQCATDV-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{2-[(dimethylcarbamoyl)amino]acetamido}-N-ethyl-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-{2-[(dimethylcarbamoyl)amino]acetamido}-N-ethyl-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-({N-[(dimethylamino)carbonyl]glycyl}amino)-N-ethyl-1-[(5-methyl-2-furyl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.247829
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.3932638
• LogD (pH = 7.4): -1.431342
• Log P: -1.3834804
• 摩尔折射率: 100.6725 cm^3
• 极化性: 38.53536 Å^3
• 极化表面积: 106.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.79
• LOG S: -2.6
• 极化表面积: 106.92 Å^2
• 可自由旋转的化学键: 7