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

• ChemBase编号: 608844
• 分子式: C18H27N3O5
• 平均质量: 365.42408
• 单一同位素质量: 365.19507098
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2c(occ2)C)C1)C(=O)CCO
• Canonical SMILES: OCCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1ccoc1C
• InChI: InChI=1S/C18H27N3O5/c1-4-20(5-2)18(25)15-10-13(11-21(15)16(23)6-8-22)19-17(24)14-7-9-26-12(14)3/h7,9,13,15,22H,4-6,8,10-11H2,1-3H3,(H,19,24)/t13-,15+/m1/s1
• InChIKey: UDMMEGBKOVRDQX-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5531025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9551606
• LogD (pH = 7.4): -0.95516056
• Log P: -0.95516056
• 摩尔折射率: 95.8974 cm^3
• 极化性: 36.314545 Å^3
• 极化表面积: 103.09 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: 2
• Log P: -0.36
• LOG S: -2.87
• 极化表面积: 103.09 Å^2
• 可自由旋转的化学键: 7