(1R,5S,8R)-8-methoxy-3-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-azabicyclo[3.2.1]octane

• ChemBase编号: 393858
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: N1(Cc2c(cc3c(c2)OCCCO3)OC)C[C@H]2[C@H]([C@@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cc2OCCCOc2cc1OC
• InChI: InChI=1S/C19H27NO4/c1-21-16-9-18-17(23-6-3-7-24-18)8-15(16)12-20-10-13-4-5-14(11-20)19(13)22-2/h8-9,13-14,19H,3-7,10-12H2,1-2H3/t13-,14+,19+
• InChIKey: YNDDUVYLAAEQJQ-BDQBCWGISA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-8-methoxy-3-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S,8R)-8-methoxy-3-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-azabicyclo[3.2.1]octane
• 别名: (8-syn)-8-methoxy-3-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8609694
• LogD (pH = 7.4): 0.9131338
• Log P: 1.7861708
• 摩尔折射率: 92.3928 cm^3
• 极化性: 36.3298 Å^3
• 极化表面积: 40.16 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: 0
• Log P: 2.27
• LOG S: -2.56
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 4