ethyl 4-[(3S,4R)-3-acetamido-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 848289
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: [C@H]1(c2oc(cc2)C)[C@@H](CN(C1)C1CCN(C(=O)OCC)CC1)NC(=O)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(o1)C
• InChI: InChI=1S/C19H29N3O4/c1-4-25-19(24)21-9-7-15(8-10-21)22-11-16(17(12-22)20-14(3)23)18-6-5-13(2)26-18/h5-6,15-17H,4,7-12H2,1-3H3,(H,20,23)/t16-,17-/m1/s1
• InChIKey: ZUXVZPDFRSEBQP-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3S,4R)-3-acetamido-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[(3S,4R)-3-acetamido-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[(3S*,4R*)-3-(acetylamino)-4-(5-methyl-2-furyl)pyrrolidin-1-yl]piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.167912
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3699312
• LogD (pH = 7.4): -0.59957397
• Log P: 0.36814088
• 摩尔折射率: 97.888 cm^3
• 极化性: 37.95666 Å^3
• 极化表面积: 75.02 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: 1
• Log P: 1.4
• LOG S: -3.05
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5