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

• ChemBase编号: 863573
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(C(=O)Cc2c3c(ccc2)cccc3)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)C(=O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C23H30N2O3/c26-16-20-15-25(14-19(20)13-24-10-8-21(27)9-11-24)23(28)12-18-6-3-5-17-4-1-2-7-22(17)18/h1-7,19-21,26-27H,8-16H2/t19-,20-/m1/s1
• InChIKey: IKXJSKODKSIAFD-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-(naphthalen-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-(naphthalen-1-yl)ethanone
• 别名: 1-{[(3R*,4R*)-4-(hydroxymethyl)-1-(1-naphthylacetyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.981174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4912078
• LogD (pH = 7.4): -0.82567084
• Log P: 0.6131858
• 摩尔折射率: 111.0265 cm^3
• 极化性: 44.29838 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.88
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5