3-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]naphthalen-2-ol

• ChemBase编号: 739999
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1(C(=O)c2cc3c(cc2O)cccc3)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cc2ccccc2cc1O
• InChI: InChI=1S/C20H26N2O2/c1-4-7-16-12-22(13-18(16)21(2)3)20(24)17-10-14-8-5-6-9-15(14)11-19(17)23/h5-6,8-11,16,18,23H,4,7,12-13H2,1-3H3/t16-,18-/m1/s1
• InChIKey: BKVUIFWWSMLQSD-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.914852
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8222384
• LogD (pH = 7.4): 2.3782108
• Log P: 2.7501986
• 摩尔折射率: 97.565 cm^3
• 极化性: 38.67197 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.45
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4