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

• ChemBase编号: 841356
• 分子式: C20H29ClN2O3
• 平均质量: 380.90886
• 单一同位素质量: 380.18667048
• SMILES: N1(C(=O)COc2c(Cl)cccc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)COc1ccccc1Cl
• InChI: InChI=1S/C20H29ClN2O3/c21-18-7-3-4-8-19(18)26-15-20(25)23-12-16(17(13-23)14-24)11-22-9-5-1-2-6-10-22/h3-4,7-8,16-17,24H,1-2,5-6,9-15H2/t16-,17-/m1/s1
• InChIKey: CPGIAWKPABBDFA-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.388312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5498649
• LogD (pH = 7.4): -0.47959563
• Log P: 1.8871927
• 摩尔折射率: 103.64 cm^3
• 极化性: 40.580563 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: 2.4
• LOG S: -4.03
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6