(3S,4S)-1-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzoyl}-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase编号: 518481
• 分子式: C21H32N2O5
• 平均质量: 392.48918
• 单一同位素质量: 392.23112213
• SMILES: N1(C(=O)c2cc(c(OC3CCN(CC3)C)cc2)OC)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)N1C[C@@H]([C@H](C1)O)OC(C)C
• InChI: InChI=1S/C21H32N2O5/c1-14(2)27-20-13-23(12-17(20)24)21(25)15-5-6-18(19(11-15)26-4)28-16-7-9-22(3)10-8-16/h5-6,11,14,16-17,20,24H,7-10,12-13H2,1-4H3/t17-,20-/m0/s1
• InChIKey: RCSGQHJQZLLSEW-PXNSSMCTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzoyl}-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-isopropoxy-1-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzoyl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-isopropoxy-1-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzoyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.770331
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.862571
• LogD (pH = 7.4): -0.10292945
• Log P: 0.9670165
• 摩尔折射率: 107.1819 cm^3
• 极化性: 41.700367 Å^3
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.21
• LOG S: -3.1
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 6