methyl (2S,4S)-1-(1-ethylpiperidin-4-yl)-4-(furan-2-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 329151
• 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)OC)C[C@H](NC(=O)c2occc2)C1)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)OC)NC(=O)c1ccco1
• InChI: InChI=1S/C18H27N3O4/c1-3-20-8-6-14(7-9-20)21-12-13(11-15(21)18(23)24-2)19-17(22)16-5-4-10-25-16/h4-5,10,13-15H,3,6-9,11-12H2,1-2H3,(H,19,22)/t13-,15-/m0/s1
• InChIKey: HPAVBKNEEUWJKN-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-(1-ethylpiperidin-4-yl)-4-(furan-2-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-(1-ethylpiperidin-4-yl)-4-(furan-2-amido)pyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-(1-ethyl-4-piperidinyl)-4-(2-furoylamino)-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.12198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.07338
• LogD (pH = 7.4): -1.5666767
• Log P: 0.29410294
• 摩尔折射率: 93.8084 cm^3
• 极化性: 36.372925 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: 6
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.66
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4