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

• ChemBase编号: 709187
• 分子式: C20H29ClN2O3
• 平均质量: 380.90886
• 单一同位素质量: 380.18667048
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C20H29ClN2O3/c21-18-9-15(5-6-19(18)25)10-20(26)23-12-16(17(13-23)14-24)11-22-7-3-1-2-4-8-22/h5-6,9,16-17,24-25H,1-4,7-8,10-14H2/t16-,17-/m1/s1
• InChIKey: IOWYOKYJCYCDBB-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-(3-chloro-4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-chloro-4-hydroxyphenyl)ethanone
• 别名: 4-{2-[(3R*,4R*)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-2-chlorophenol

理论计算性质

JChem

• Acid pKa: 7.927365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3801187
• LogD (pH = 7.4): 0.018560458
• Log P: 0.5653728
• 摩尔折射率: 104.3807 cm^3
• 极化性: 40.506435 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.14
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5