1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one

• ChemBase编号: 862973
• 分子式: C23H29FN4O
• 平均质量: 396.5009632
• 单一同位素质量: 396.23253979
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: CN(CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F)Cc1cccnc1
• InChI: InChI=1S/C23H29FN4O/c1-26(12-19-3-2-10-25-11-19)17-23(29)28-15-20-6-9-22(28)16-27(14-20)13-18-4-7-21(24)8-5-18/h2-5,7-8,10-11,20,22H,6,9,12-17H2,1H3/t20-,22+/m0/s1
• InChIKey: VGIWKMBGSAKMMP-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• 别名: 2-[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-N-methyl-2-oxo-N-(pyridin-3-ylmethyl)ethanamine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1978288
• LogD (pH = 7.4): 1.486517
• Log P: 2.0997438
• 摩尔折射率: 112.8445 cm^3
• 极化性: 43.56977 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.96
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6