[(3R,4R)-4-[(dimethylamino)methyl]-1-(5-{[(4-methylphenyl)sulfanyl]methyl}furan-2-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 597154
• 分子式: C21H28N2O3S
• 平均质量: 388.52362
• 单一同位素质量: 388.18206377
• SMILES: N1(C(=O)c2oc(cc2)CSc2ccc(cc2)C)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1ccc(o1)CSc1ccc(cc1)C
• InChI: InChI=1S/C21H28N2O3S/c1-15-4-7-19(8-5-15)27-14-18-6-9-20(26-18)21(25)23-11-16(10-22(2)3)17(12-23)13-24/h4-9,16-17,24H,10-14H2,1-3H3/t16-,17-/m1/s1
• InChIKey: TZPGQDYXTRYCJZ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(5-{[(4-methylphenyl)sulfanyl]methyl}furan-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(5-{[(4-methylphenyl)sulfanyl]methyl}furan-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(dimethylamino)methyl]-1-(5-{[(4-methylphenyl)thio]methyl}-2-furoyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3812846
• LogD (pH = 7.4): 0.10145449
• Log P: 1.9121581
• 摩尔折射率: 111.6849 cm^3
• 极化性: 42.42367 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.23
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 7