N-[(3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-cyclopropylpyrrolidin-3-yl]furan-3-carboxamide

• ChemBase编号: 398690
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)C2CCN(C(=O)C)CC2)C[C@@H]([C@@H](NC(=O)c2cocc2)C1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C)N1C[C@@H]([C@H](C1)NC(=O)c1ccoc1)C1CC1
• InChI: InChI=1S/C20H27N3O4/c1-13(24)22-7-4-15(5-8-22)20(26)23-10-17(14-2-3-14)18(11-23)21-19(25)16-6-9-27-12-16/h6,9,12,14-15,17-18H,2-5,7-8,10-11H2,1H3,(H,21,25)/t17-,18+/m1/s1
• InChIKey: NKDHOBRFRMREMC-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-cyclopropylpyrrolidin-3-yl]furan-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-cyclopropylpyrrolidin-3-yl]furan-3-carboxamide
• 别名: N-{(3R*,4S*)-1-[(1-acetylpiperidin-4-yl)carbonyl]-4-cyclopropylpyrrolidin-3-yl}-3-furamide

理论计算性质

JChem

• Acid pKa: 14.131664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15774684
• LogD (pH = 7.4): -0.15774608
• Log P: -0.157746
• 摩尔折射率: 99.1647 cm^3
• 极化性: 37.95385 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.52
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 4