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

• ChemBase编号: 692050
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C(=O)CCc2cc(OC)ccc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• InChI: InChI=1S/C22H34N2O3/c1-27-21-8-6-7-18(13-21)9-10-22(26)24-15-19(20(16-24)17-25)14-23-11-4-2-3-5-12-23/h6-8,13,19-20,25H,2-5,9-12,14-17H2,1H3/t19-,20-/m1/s1
• InChIKey: HVVLBUHHQQIYPT-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]-3-(3-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[3-(3-methoxyphenyl)propanoyl]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): -1.5495763
• LogD (pH = 7.4): -0.4793071
• Log P: 1.8874817
• 摩尔折射率: 108.6592 cm^3
• 极化性: 42.364407 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.19
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7