(2S,4R)-4-(2-chlorobenzamido)-N-ethyl-N-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 835634
• 分子式: C20H24ClN3O3
• 平均质量: 389.87586
• 单一同位素质量: 389.15061932
• SMILES: C(=O)(c1c(Cl)cccc1)N[C@@H]1C[C@@H](C(=O)N(Cc2oc(cc2)C)CC)NC1
• Canonical SMILES: CCN(C(=O)[C@H]1NC[C@@H](C1)NC(=O)c1ccccc1Cl)Cc1ccc(o1)C
• InChI: InChI=1S/C20H24ClN3O3/c1-3-24(12-15-9-8-13(2)27-15)20(26)18-10-14(11-22-18)23-19(25)16-6-4-5-7-17(16)21/h4-9,14,18,22H,3,10-12H2,1-2H3,(H,23,25)/t14-,18+/m1/s1
• InChIKey: LTSNIYLMQOXMMX-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(2-chlorobenzamido)-N-ethyl-N-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(2-chlorobenzamido)-N-ethyl-N-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-[(2-chlorobenzoyl)amino]-N-ethyl-N-[(5-methyl-2-furyl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.709133
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1317877
• LogD (pH = 7.4): 0.3388171
• Log P: 1.9068434
• 摩尔折射率: 104.4762 cm^3
• 极化性: 40.03816 Å^3
• 极化表面积: 74.58 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: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.91
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6