1-(furan-2-ylmethyl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide

• ChemBase编号: 553746
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: N1([C@@H](C[C@@H](NC(=O)C2CCN(Cc3occc3)CC2)C1)CO)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C17H27N3O3/c1-19-10-14(9-15(19)12-21)18-17(22)13-4-6-20(7-5-13)11-16-3-2-8-23-16/h2-3,8,13-15,21H,4-7,9-12H2,1H3,(H,18,22)/t14-,15+/m1/s1
• InChIKey: ZZUMJIVRVUYZIF-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.892088
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.342945
• LogD (pH = 7.4): -1.815127
• Log P: -0.19875523
• 摩尔折射率: 88.6406 cm^3
• 极化性: 34.5661 Å^3
• 极化表面积: 68.95 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: -0.01
• LOG S: -2.84
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 5