(3S,4S)-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 677269
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: [C@H]1([C@H](CN(C1)Cc1cc2c(OC(C2)(C)C)cc1)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C20H30N2O2/c1-20(2)11-16-10-15(6-7-19(16)24-20)12-21-13-17(18(23)14-21)22-8-4-3-5-9-22/h6-7,10,17-18,23H,3-5,8-9,11-14H2,1-2H3/t17-,18-/m0/s1
• InChIKey: JBCGHBLMOFKXFP-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.185055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7716646
• LogD (pH = 7.4): 0.7459134
• Log P: 2.6209292
• 摩尔折射率: 97.2553 cm^3
• 极化性: 38.19501 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.7
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3