3-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]naphthalen-2-ol

• ChemBase编号: 486634
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)c2cc3c(cc2O)cccc3)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1cc2ccccc2cc1O
• InChI: InChI=1S/C22H28N2O3/c25-15-19-14-24(13-18(19)12-23-8-4-1-5-9-23)22(27)20-10-16-6-2-3-7-17(16)11-21(20)26/h2-3,6-7,10-11,18-19,25-26H,1,4-5,8-9,12-15H2/t18-,19-/m1/s1
• InChIKey: ANRGAEUFJKTNFE-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]naphthalen-2-ol
• IUPAC传统名: 3-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]naphthalen-2-ol
• 别名: 3-{[(3R*,4R*)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-2-naphthol

理论计算性质

JChem

• Acid pKa: 7.88134
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6643411
• LogD (pH = 7.4): 0.8411632
• Log P: 1.2747823
• 摩尔折射率: 107.3737 cm^3
• 极化性: 42.221367 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -2.92
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4