1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-[(3-methoxyphenyl)sulfanyl]ethan-1-one

• ChemBase编号: 633788
• 分子式: C20H30N2O3S
• 平均质量: 378.5288
• 单一同位素质量: 378.19771383
• SMILES: N1(C(=O)CSc2cc(OC)ccc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: COc1cccc(c1)SCC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCC1
• InChI: InChI=1S/C20H30N2O3S/c1-25-18-6-5-7-19(10-18)26-15-20(24)22-12-16(17(13-22)14-23)11-21-8-3-2-4-9-21/h5-7,10,16-17,23H,2-4,8-9,11-15H2,1H3/t16-,17-/m1/s1
• InChIKey: LHFFZJMHLJLKBG-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1773503
• LogD (pH = 7.4): -0.7634498
• Log P: 1.1554626
• 摩尔折射率: 107.1407 cm^3
• 极化性: 41.729305 Å^3
• 极化表面积: 53.01 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: 2.13
• LOG S: -3.78
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7