N-[(1R,3S)-3-[4-(hydroxymethyl)piperidine-1-carbonyl]cyclopentyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 492844
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: c1(C(=O)N[C@H]2C[C@@H](C(=O)N3CCC(CC3)CO)CC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N[C@@H]1CC[C@@H](C1)C(=O)N1CCC(CC1)CO
• InChI: InChI=1S/C19H28N2O4S/c1-26-12-16-4-5-17(25-16)18(23)20-15-3-2-14(10-15)19(24)21-8-6-13(11-22)7-9-21/h4-5,13-15,22H,2-3,6-12H2,1H3,(H,20,23)/t14-,15+/m0/s1
• InChIKey: QMEOZRVAECZSAR-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3S)-3-[4-(hydroxymethyl)piperidine-1-carbonyl]cyclopentyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(1R,3S)-3-[4-(hydroxymethyl)piperidine-1-carbonyl]cyclopentyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-((1R*,3S*)-3-{[4-(hydroxymethyl)-1-piperidinyl]carbonyl}cyclopentyl)-5-[(methylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.026193
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7394468
• LogD (pH = 7.4): 0.7394475
• Log P: 0.73944753
• 摩尔折射率: 102.762 cm^3
• 极化性: 39.292988 Å^3
• 极化表面积: 82.78 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: 4
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.38
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 6