(2S,4S)-N,N-diethyl-1-methyl-4-(2-methyl-1-benzofuran-5-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 837144
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: [C@@H]1(N(C[C@@H](NC(=O)c2cc3cc(oc3cc2)C)C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1ccc2c(c1)cc(o2)C)CC
• InChI: InChI=1S/C20H27N3O3/c1-5-23(6-2)20(25)17-11-16(12-22(17)4)21-19(24)14-7-8-18-15(10-14)9-13(3)26-18/h7-10,16-17H,5-6,11-12H2,1-4H3,(H,21,24)/t16-,17-/m0/s1
• InChIKey: LANFWKYROGNZBP-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N,N-diethyl-1-methyl-4-(2-methyl-1-benzofuran-5-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N,N-diethyl-1-methyl-4-(2-methyl-1-benzofuran-5-amido)pyrrolidine-2-carboxamide
• 别名: (4S)-N,N-diethyl-1-methyl-4-{[(2-methyl-1-benzofuran-5-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.9039345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0052630315
• LogD (pH = 7.4): 1.2955397
• Log P: 1.4170583
• 摩尔折射率: 101.5523 cm^3
• 极化性: 39.72112 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.27
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 5