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

• ChemBase编号: 540767
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)c2c(c3c(cc2)cccc3)O)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc2c(c1O)cccc2)C
• InChI: InChI=1S/C21H28N2O4/c1-22(9-10-27-2)11-16-12-23(13-17(16)14-24)21(26)19-8-7-15-5-3-4-6-18(15)20(19)25/h3-8,16-17,24-25H,9-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: RPXCQKVNYLGJGA-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.757928
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.420849
• LogD (pH = 7.4): 0.14318383
• Log P: 0.437555
• 摩尔折射率: 106.2752 cm^3
• 极化性: 41.79545 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