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

• ChemBase编号: 412313
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: N1(C(=O)Cc2c3c(ccc2)cccc3)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C24H32N2O2/c27-18-22-17-26(16-21(22)15-25-12-5-1-2-6-13-25)24(28)14-20-10-7-9-19-8-3-4-11-23(19)20/h3-4,7-11,21-22,27H,1-2,5-6,12-18H2/t21-,22-/m1/s1
• InChIKey: VIDLWJZBMIEOTI-FGZHOGPDSA-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-(naphthalen-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(naphthalen-1-yl)ethanone
• 别名: [(3R*,4R*)-4-(azepan-1-ylmethyl)-1-(1-naphthylacetyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8469967
• LogD (pH = 7.4): 0.22327232
• Log P: 2.590061
• 摩尔折射率: 114.0452 cm^3
• 极化性: 45.553642 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.92
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5