2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methoxyphenol

• ChemBase编号: 675673
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1(C(=O)c2c(cc(cc2)OC)O)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• InChI: InChI=1S/C20H30N2O4/c1-26-17-6-7-18(19(24)10-17)20(25)22-12-15(16(13-22)14-23)11-21-8-4-2-3-5-9-21/h6-7,10,15-16,23-24H,2-5,8-9,11-14H2,1H3/t15-,16-/m1/s1
• InChIKey: ZPDGHPXQTFOAJW-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methoxyphenol
• IUPAC传统名: 2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methoxyphenol
• 别名: 2-{[(3R*,4R*)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-5-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.033584
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4867612
• LogD (pH = 7.4): -0.08919525
• Log P: 0.53440005
• 摩尔折射率: 101.9877 cm^3
• 极化性: 39.08193 Å^3
• 极化表面积: 73.24 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: 5
• 质子供体: 2
• Log P: 1.87
• LOG S: -2.86
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 5