(3S,4S)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 694074
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCCCC1)Cc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C20H30N2O2/c1-24-20-11-16-7-5-6-15(16)10-17(20)12-21-13-18(19(23)14-21)22-8-3-2-4-9-22/h10-11,18-19,23H,2-9,12-14H2,1H3/t18-,19-/m0/s1
• InChIKey: SQWCKNNLXWIGAC-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.185028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44502494
• LogD (pH = 7.4): 1.1152596
• Log P: 2.8915746
• 摩尔折射率: 97.7699 cm^3
• 极化性: 38.116856 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.77
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4