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

• ChemBase编号: 492161
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N1(C(=O)c2c(c3c(cc2)cccc3)O)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1ccc2c(c1O)cccc2
• InChI: InChI=1S/C19H24N2O3/c1-20(2)9-14-10-21(11-15(14)12-22)19(24)17-8-7-13-5-3-4-6-16(13)18(17)23/h3-8,14-15,22-23H,9-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: UPCMIGPEMURENQ-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.771524
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4618849
• LogD (pH = 7.4): 0.05521785
• Log P: 0.38390082
• 摩尔折射率: 95.2317 cm^3
• 极化性: 37.42588 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: 0.63
• LOG S: -1.55
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4