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

• ChemBase编号: 330350
• 分子式: C17H24FN3O
• 平均质量: 305.3903632
• 单一同位素质量: 305.19034062
• SMILES: N1(C(=O)N(C)C)[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)N(C)C
• InChI: InChI=1S/C17H24FN3O/c1-19(2)17(22)21-11-14-5-8-16(21)12-20(10-14)9-13-3-6-15(18)7-4-13/h3-4,6-7,14,16H,5,8-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: AZKDYJOISMIKOR-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.5962432
• LogD (pH = 7.4): 1.160523
• Log P: 1.8152512
• 摩尔折射率: 85.4299 cm^3
• 极化性: 32.65519 Å^3
• 极化表面积: 26.79 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: 2.42
• LOG S: -3.49
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2