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

• ChemBase编号: 460944
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)CC1=Cc2c(OC1)ccc(c2)OC)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)CC1=Cc2c(OC1)ccc(c2)OC
• InChI: InChI=1S/C21H28N2O4/c1-25-8-7-23-18-4-3-16(21(23)24)12-22(13-18)11-15-9-17-10-19(26-2)5-6-20(17)27-14-15/h5-6,9-10,16,18H,3-4,7-8,11-14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: IXXLJXAFXUGIBX-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(6-methoxy-2H-chromen-3-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(6-methoxy-2H-chromen-3-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(6-methoxy-2H-chromen-3-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3515525
• LogD (pH = 7.4): 0.4175981
• Log P: 1.4010772
• 摩尔折射率: 104.2293 cm^3
• 极化性: 40.380783 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.1
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6