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

• ChemBase编号: 591616
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C(=O)COc2cc(c(cc2)C)C)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H34N2O3/c1-17-7-8-21(11-18(17)2)27-16-22(26)24-13-19(20(14-24)15-25)12-23-9-5-3-4-6-10-23/h7-8,11,19-20,25H,3-6,9-10,12-16H2,1-2H3/t19-,20-/m1/s1
• InChIKey: JBIYEFCNVLIJRI-WOJBJXKFSA-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-(3,4-dimethylphenoxy)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[(3,4-dimethylphenoxy)acetyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.388469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1270669
• LogD (pH = 7.4): -0.056797538
• Log P: 2.309991
• 摩尔折射率: 108.9176 cm^3
• 极化性: 42.21123 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: 2.78
• LOG S: -4.3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6