1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-(2-methylphenyl)pyrrolidin-3-ol

• ChemBase编号: 375750
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: C1(c2c(C)cccc2)(CN(Cc2c(cc3c(c2)OCCCO3)OC)CC1)O
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C22H27NO4/c1-16-6-3-4-7-18(16)22(24)8-9-23(15-22)14-17-12-20-21(13-19(17)25-2)27-11-5-10-26-20/h3-4,6-7,12-13,24H,5,8-11,14-15H2,1-2H3
• InChIKey: PVLFANLIXZNHKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-(2-methylphenyl)pyrrolidin-3-ol
• IUPAC传统名: 1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-(2-methylphenyl)pyrrolidin-3-ol
• 别名: 1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-(2-methylphenyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.679605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10344671
• LogD (pH = 7.4): 1.8775499
• Log P: 2.7498267
• 摩尔折射率: 105.289 cm^3
• 极化性: 40.968243 Å^3
• 极化表面积: 51.16 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: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.25
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 4