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

• ChemBase编号: 512285
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cc2c(n1C)ccc(c2)F
• InChI: InChI=1S/C20H26FN3O2/c1-22-18(10-15-9-16(21)4-6-19(15)22)13-23-11-14-3-5-17(12-23)24(20(14)25)7-8-26-2/h4,6,9-10,14,17H,3,5,7-8,11-13H2,1-2H3/t14-,17+/m0/s1
• InChIKey: GEQJKUPGUYQGRT-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(5-fluoro-1-methylindol-2-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-fluoro-1-methyl-1H-indol-2-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: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.026371371
• LogD (pH = 7.4): 1.6293634
• Log P: 2.010478
• 摩尔折射率: 99.266 cm^3
• 极化性: 39.164227 Å^3
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.56
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 5