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

• ChemBase编号: 773877
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: N1(C(=O)COc2ccc(Cl)cc2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)COc1ccc(cc1)Cl
• InChI: InChI=1S/C18H25ClN2O3/c19-16-3-5-17(6-4-16)24-13-18(23)21-10-14(15(11-21)12-22)9-20-7-1-2-8-20/h3-6,14-15,22H,1-2,7-13H2/t14-,15-/m1/s1
• InChIKey: OBZSPCNJLLDKDT-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.99
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.42

JChem

• 摩尔折射率: 94.438 cm^3
• 极化性: 36.88093 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
• Acid pKa: 15.388469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.370782
• LogD (pH = 7.4): -1.0393922
• Log P: 0.9980554