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

• ChemBase编号: 766655
• 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)CN1CCCCC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H28N2O3/c22-13-17-12-21(11-16(17)10-20-6-2-1-3-7-20)9-15-4-5-18-19(8-15)24-14-23-18/h4-5,8,16-17,22H,1-3,6-7,9-14H2/t16-,17-/m1/s1
• InChIKey: KCPFIOHTTMFKMO-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(1,3-benzodioxol-5-ylmethyl)-4-(piperidin-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): -3.5774136
• LogD (pH = 7.4): -1.2520994
• Log P: 1.4424881
• 摩尔折射率: 94.3804 cm^3
• 极化性: 37.100666 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: 1.83
• LOG S: -2.18
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5