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

• ChemBase编号: 729929
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)C(=O)COCCOC
• Canonical SMILES: COCCOCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H27FN2O3/c1-24-8-9-25-14-19(23)22-12-16-4-7-18(22)13-21(11-16)10-15-2-5-17(20)6-3-15/h2-3,5-6,16,18H,4,7-14H2,1H3/t16-,18+/m0/s1
• InChIKey: NVSXWPYQKDRMBI-FUHWJXTLSA-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-(2-methoxyethoxy)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methoxyethoxy)ethanone
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-[(2-methoxyethoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 19.77349
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9122432
• LogD (pH = 7.4): 0.84156513
• Log P: 1.4803475
• 摩尔折射率: 94.4567 cm^3
• 极化性: 36.609142 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.25
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7