(3S,4R)-4-(3-methylthiophen-2-yl)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-3-ol

• ChemBase编号: 383696
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: N1(C(=O)c2oc(cc2)CN2CCCC2)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C20H26N2O3S/c1-14-7-11-26-19(14)16-6-10-22(13-17(16)23)20(24)18-5-4-15(25-18)12-21-8-2-3-9-21/h4-5,7,11,16-17,23H,2-3,6,8-10,12-13H2,1H3/t16-,17-/m1/s1
• InChIKey: HVVIEWAEPJBTMV-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methylthiophen-2-yl)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(3-methylthiophen-2-yl)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-3-ol
• 别名: (3S*,4R*)-4-(3-methyl-2-thienyl)-1-[5-(pyrrolidin-1-ylmethyl)-2-furoyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.361591
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.07014459
• LogD (pH = 7.4): 1.6797197
• Log P: 2.2992222
• 摩尔折射率: 103.3383 cm^3
• 极化性: 39.161385 Å^3
• 极化表面积: 56.92 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: 2.04
• LOG S: -3.67
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4