2-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]naphthalen-1-ol

• ChemBase编号: 762703
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(C(=O)c2c(c3c(cc2)cccc3)O)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc2c(c1O)cccc2)C
• InChI: InChI=1S/C20H26N2O4/c1-21(8-9-23)10-15-11-22(12-16(15)13-24)20(26)18-7-6-14-4-2-3-5-17(14)19(18)25/h2-7,15-16,23-25H,8-13H2,1H3/t15-,16-/m1/s1
• InChIKey: SQOPLSPHCRDZPD-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.761663
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.086695
• LogD (pH = 7.4): -0.533102
• Log P: -0.23476718
• 摩尔折射率: 101.524 cm^3
• 极化性: 39.88 Å^3
• 极化表面积: 84.24 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: 5
• 质子供体: 3
• Log P: 0.24
• LOG S: -2.75
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 6