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

• ChemBase编号: 721370
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2cocc2)C1)C1CCOCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCOCC1)NC(=O)c1ccoc1)CC
• InChI: InChI=1S/C19H29N3O4/c1-3-21(4-2)19(24)17-11-15(20-18(23)14-5-8-26-13-14)12-22(17)16-6-9-25-10-7-16/h5,8,13,15-17H,3-4,6-7,9-12H2,1-2H3,(H,20,23)/t15-,17+/m1/s1
• InChIKey: HQBMVYOOVMSTLZ-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-4-(furan-3-amido)-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-4-(furan-3-amido)-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-4-(3-furoylamino)-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.135522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9025594
• LogD (pH = 7.4): -0.23708671
• Log P: 0.15980521
• 摩尔折射率: 98.5504 cm^3
• 极化性: 37.82516 Å^3
• 极化表面积: 75.02 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: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.57
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6