1-[(1S,5R)-6-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 344334
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C(=O)c2cc3c(cc2OC)CCC3)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C20H26N2O3/c1-13(23)21-10-14-6-7-17(12-21)22(11-14)20(24)18-8-15-4-3-5-16(15)9-19(18)25-2/h8-9,14,17H,3-7,10-12H2,1-2H3/t14-,17+/m0/s1
• InChIKey: AMVKAJSEJMZZMV-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7653522
• LogD (pH = 7.4): 1.7653526
• Log P: 1.7653526
• 摩尔折射率: 96.4169 cm^3
• 极化性: 36.654755 Å^3

Provided by Chembridge

• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.35