(1R,5R)-6-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 617969
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(Cc3n(c4c(c3)cc(cc4)F)C)C[C@H](C1)CC2
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C20H27FN4O/c1-22(2)20(26)25-11-14-4-6-17(12-25)24(10-14)13-18-9-15-8-16(21)5-7-19(15)23(18)3/h5,7-9,14,17H,4,6,10-13H2,1-3H3/t14-,17-/m1/s1
• InChIKey: ANWGIZVALBNDKI-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[(5-fluoro-1-methylindol-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.37373167
• LogD (pH = 7.4): 1.3859066
• Log P: 2.0576904
• 摩尔折射率: 101.2906 cm^3
• 极化性: 39.606266 Å^3
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.23
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 2