4-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N,N-dimethylaniline

• ChemBase编号: 632425
• 分子式: C23H28FN3O
• 平均质量: 381.4863232
• 单一同位素质量: 381.22164075
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C23H28FN3O/c1-25(2)21-11-6-19(7-12-21)23(28)27-15-18-5-10-22(27)16-26(14-18)13-17-3-8-20(24)9-4-17/h3-4,6-9,11-12,18,22H,5,10,13-16H2,1-2H3/t18-,22+/m0/s1
• InChIKey: LJGQDCLCQXZIIP-PGRDOPGGSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N,N-dimethylaniline
• IUPAC传统名: 4-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N,N-dimethylaniline
• 别名: (4-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}phenyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2402711
• LogD (pH = 7.4): 3.0014136
• Log P: 3.663663
• 摩尔折射率: 112.0589 cm^3
• 极化性: 42.022877 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.63
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4