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

• ChemBase编号: 736624
• 分子式: C18H26FN3O
• 平均质量: 319.4169432
• 单一同位素质量: 319.20599069
• SMILES: N1(C(=O)CN(C)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)C
• InChI: InChI=1S/C18H26FN3O/c1-20(2)13-18(23)22-11-15-5-8-17(22)12-21(10-15)9-14-3-6-16(19)7-4-14/h3-4,6-7,15,17H,5,8-13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: IGFYFPMWIWQYIR-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6047223
• LogD (pH = 7.4): 0.63306963
• Log P: 1.5929431
• 摩尔折射率: 90.3888 cm^3
• 极化性: 34.87947 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: 3
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.19
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4