1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-{[(2-methylphenyl)methyl]sulfanyl}ethan-1-one

• ChemBase编号: 746475
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: N1(C(=O)CSCc2c(C)cccc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)CSCc1ccccc1C
• InChI: InChI=1S/C18H28N2O2S/c1-14-6-4-5-7-15(14)12-23-13-18(22)20-9-16(8-19(2)3)17(10-20)11-21/h4-7,16-17,21H,8-13H2,1-3H3/t16-,17-/m1/s1
• InChIKey: PKFLMUAJIOEFMG-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-{[(2-methylphenyl)methyl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-{[(2-methylphenyl)methyl]sulfanyl}ethanone
• 别名: ((3R*,4R*)-4-[(dimethylamino)methyl]-1-{[(2-methylbenzyl)thio]acetyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.074445
• LogD (pH = 7.4): -0.5917107
• Log P: 1.2190008
• 摩尔折射率: 98.3133 cm^3
• 极化性: 38.039368 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.05
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7