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

• ChemBase编号: 518599
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)Cc2cc(OC)ccc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: COc1cccc(c1)CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• InChI: InChI=1S/C21H32N2O3/c1-26-20-8-6-7-17(11-20)12-21(25)23-14-18(19(15-23)16-24)13-22-9-4-2-3-5-10-22/h6-8,11,18-19,24H,2-5,9-10,12-16H2,1H3/t18-,19-/m1/s1
• InChIKey: MMTGAMLGRRYRQI-RTBURBONSA-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-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[(3-methoxyphenyl)acetyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9941448
• LogD (pH = 7.4): -0.9238757
• Log P: 1.442913
• 摩尔折射率: 104.0582 cm^3
• 极化性: 40.521286 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: 2.14
• LOG S: -3.66
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6