[(3R,4R)-1-[(2-methylnaphthalen-1-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 319041
• 分子式: C22H30N2O
• 平均质量: 338.4864
• 单一同位素质量: 338.23581359
• SMILES: N1(Cc2c3c(ccc2C)cccc3)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1c(C)ccc2c1cccc2
• InChI: InChI=1S/C22H30N2O/c1-17-8-9-18-6-2-3-7-21(18)22(17)15-24-13-19(20(14-24)16-25)12-23-10-4-5-11-23/h2-3,6-9,19-20,25H,4-5,10-16H2,1H3/t19-,20-/m1/s1
• InChIKey: ISTQTPWUSLRZCH-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2680402
• LogD (pH = 7.4): -0.9566523
• Log P: 2.877584
• 摩尔折射率: 105.5039 cm^3
• 极化性: 42.165764 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.31
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5