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

• ChemBase编号: 832681
• 分子式: C18H25ClN2O3S
• 平均质量: 384.9207
• 单一同位素质量: 384.12744135
• SMILES: N1(C(=O)CSc2ccc(Cl)cc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CSc1ccc(cc1)Cl
• InChI: InChI=1S/C18H25ClN2O3S/c19-16-1-3-17(4-2-16)25-13-18(23)21-10-14(15(11-21)12-22)9-20-5-7-24-8-6-20/h1-4,14-15,22H,5-13H2/t14-,15-/m1/s1
• InChIKey: SAZYKSMDGAUWQB-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.80486387
• LogD (pH = 7.4): 0.65475005
• Log P: 0.84831196
• 摩尔折射率: 102.4148 cm^3
• 极化性: 39.950718 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 1.51
• LOG S: -3.3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6