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

• ChemBase编号: 851089
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)c2cc3c(cc2O)cccc3)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc2ccccc2cc1O)C
• InChI: InChI=1S/C21H28N2O4/c1-22(7-8-27-2)11-17-12-23(13-18(17)14-24)21(26)19-9-15-5-3-4-6-16(15)10-20(19)25/h3-6,9-10,17-18,24-25H,7-8,11-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: ADBJEVNMAPPYPI-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9061613
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4599432
• LogD (pH = 7.4): 0.122580655
• Log P: 0.467691
• 摩尔折射率: 106.2752 cm^3
• 极化性: 41.791836 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.2
• LOG S: -2.48
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7