(3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 579028
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: [C@H]1([C@H](CN(C1)Cc1cc2c(OCCO2)cc1)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H26N2O3/c21-16-13-19(12-15(16)20-6-2-1-3-7-20)11-14-4-5-17-18(10-14)23-9-8-22-17/h4-5,10,15-16,21H,1-3,6-9,11-13H2/t15-,16-/m0/s1
• InChIKey: JLBCWVCGILJLKC-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.185034
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7741125
• LogD (pH = 7.4): -0.24903484
• Log P: 1.554693
• 摩尔折射率: 89.3829 cm^3
• 极化性: 35.26213 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -1.51
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 3