(2S,4R)-N,N-diethyl-1-(furan-3-ylmethyl)-4-(2-methylfuran-3-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 353107
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2c(occ2)C)C1)Cc1cocc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1ccoc1)NC(=O)c1ccoc1C)CC
• InChI: InChI=1S/C20H27N3O4/c1-4-22(5-2)20(25)18-10-16(12-23(18)11-15-6-8-26-13-15)21-19(24)17-7-9-27-14(17)3/h6-9,13,16,18H,4-5,10-12H2,1-3H3,(H,21,24)/t16-,18+/m1/s1
• InChIKey: MLLUARFKAJCSDL-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-1-(furan-3-ylmethyl)-4-(2-methylfuran-3-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-1-(furan-3-ylmethyl)-4-(2-methylfuran-3-amido)pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-1-(3-furylmethyl)-4-[(2-methyl-3-furoyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.580451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40135917
• LogD (pH = 7.4): 1.2298414
• Log P: 1.262899
• 摩尔折射率: 102.3506 cm^3
• 极化性: 38.713436 Å^3
• 极化表面积: 78.93 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: 1
• Log P: 1.36
• LOG S: -3.08
• 极化表面积: 78.93 Å^2
• 可自由旋转的化学键: 7