(1S,5R)-3-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 355402
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1c(cc2c(c1)OCO2)OC)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cc2OCOc2cc1OC
• InChI: InChI=1S/C19H26N2O5/c1-23-6-5-21-15-4-3-13(19(21)22)9-20(11-15)10-14-7-17-18(26-12-25-17)8-16(14)24-2/h7-8,13,15H,3-6,9-12H2,1-2H3/t13-,15+/m0/s1
• InChIKey: OXJDFORTHPACIB-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2581099
• LogD (pH = 7.4): 0.48801592
• Log P: 1.090899
• 摩尔折射率: 95.419 cm^3
• 极化性: 37.571815 Å^3
• 极化表面积: 60.47 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: 0
• Log P: 1.36
• LOG S: -3.0
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 6