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

• ChemBase编号: 457717
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1c(cc2c(c1)CCC2)OC)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cc2CCCc2cc1OC
• InChI: InChI=1S/C21H30N2O3/c1-25-9-8-23-19-7-6-17(21(23)24)12-22(14-19)13-18-10-15-4-3-5-16(15)11-20(18)26-2/h10-11,17,19H,3-9,12-14H2,1-2H3/t17-,19+/m0/s1
• InChIKey: GQZNFVPDPJATBG-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(6-methoxy-2,3-dihydro-1H-inden-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.45901316
• LogD (pH = 7.4): 1.2779043
• Log P: 2.475351
• 摩尔折射率: 102.5333 cm^3
• 极化性: 39.708557 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.05
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6