(2S,4S)-N-ethyl-4-(2-methylfuran-3-amido)-1-(oxan-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 584903
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2c(occ2)C)C1)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C18H27N3O4/c1-3-19-18(23)16-10-13(11-21(16)14-4-7-24-8-5-14)20-17(22)15-6-9-25-12(15)2/h6,9,13-14,16H,3-5,7-8,10-11H2,1-2H3,(H,19,23)(H,20,22)/t13-,16-/m0/s1
• InChIKey: DAYZQCZXWCTCEZ-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(2-methylfuran-3-amido)-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(2-methylfuran-3-amido)-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(2-methyl-3-furoyl)amino]-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.450924
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0659013
• LogD (pH = 7.4): -0.49690416
• Log P: -0.2211175
• 摩尔折射率: 94.0548 cm^3
• 极化性: 35.919804 Å^3
• 极化表面积: 83.81 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: 5
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.14
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5