[(3R,4R)-1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 680778
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCC1)Cc1cc2c(cc1C)OCO2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1cc2OCOc2cc1C
• InChI: InChI=1S/C19H28N2O3/c1-14-6-18-19(24-13-23-18)7-15(14)8-21-10-16(17(11-21)12-22)9-20-4-2-3-5-20/h6-7,16-17,22H,2-5,8-13H2,1H3/t16-,17-/m1/s1
• InChIKey: PWNGLDLDFJLJNE-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7542949
• LogD (pH = 7.4): -1.3964056
• Log P: 1.5113407
• 摩尔折射率: 94.8206 cm^3
• 极化性: 37.023476 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.09
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5