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

• ChemBase编号: 617589
• 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(Cc3[nH]c4c(c3C)cc(cc4)F)C[C@H](C1)CC2
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C20H27FN4O/c1-13-17-8-15(21)5-7-18(17)22-19(13)12-24-9-14-4-6-16(24)11-25(10-14)20(26)23(2)3/h5,7-8,14,16,22H,4,6,9-12H2,1-3H3/t14-,16-/m1/s1
• InChIKey: GSKQSJVGCAGRFF-GDBMZVCRSA-N

名称和登记号

名称

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

• Acid pKa: 16.810587
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.1487829
• LogD (pH = 7.4): 1.6184365
• Log P: 2.3474357
• 摩尔折射率: 101.4351 cm^3
• 极化性: 39.609524 Å^3
• 极化表面积: 42.58 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: 1
• Log P: 2.89
• LOG S: -4.28
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 2