(3S,4S)-4-(dimethylamino)-1-[(2-methylnaphthalen-1-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 413068
• 分子式: C18H24N2O
• 平均质量: 284.39596
• 单一同位素质量: 284.1888634
• SMILES: N1(Cc2c3c(ccc2C)cccc3)C[C@@H]([C@H](C1)O)N(C)C
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)Cc1c(C)ccc2c1cccc2)C
• InChI: InChI=1S/C18H24N2O/c1-13-8-9-14-6-4-5-7-15(14)16(13)10-20-11-17(19(2)3)18(21)12-20/h4-9,17-18,21H,10-12H2,1-3H3/t17-,18-/m0/s1
• InChIKey: PKHQCXJVFLBATM-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(dimethylamino)-1-[(2-methylnaphthalen-1-yl)methyl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(dimethylamino)-1-[(2-methylnaphthalen-1-yl)methyl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(dimethylamino)-1-[(2-methyl-1-naphthyl)methyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.186309
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.94308555
• LogD (pH = 7.4): 0.47578943
• Log P: 2.6940925
• 摩尔折射率: 87.7749 cm^3
• 极化性: 35.522266 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.17
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3