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

• ChemBase编号: 705206
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(C(=O)COc2cc3c(cc2)cccc3)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)COc1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H30N2O3/c26-16-21-15-25(14-20(21)13-24-10-4-1-5-11-24)23(27)17-28-22-9-8-18-6-2-3-7-19(18)12-22/h2-3,6-9,12,20-21,26H,1,4-5,10-11,13-17H2/t20-,21-/m1/s1
• InChIKey: CUTSRVOKPGOADC-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-(naphthalen-2-yloxy)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-(naphthalen-2-yloxy)ethanone
• 别名: [(3R*,4R*)-1-[(2-naphthyloxy)acetyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.388468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5047567
• LogD (pH = 7.4): -0.090855956
• Log P: 1.8280561
• 摩尔折射率: 110.6844 cm^3
• 极化性: 44.35775 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: 2.53
• LOG S: -4.15
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6