N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide

• ChemBase编号: 414484
• 分子式: C19H26FN3O3
• 平均质量: 363.4264432
• 单一同位素质量: 363.19581993
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)CC(=O)N(Cc1c(F)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)CN1C[C@@H]2CC[C@H](CC1=O)N2)Cc1ccccc1F
• InChI: InChI=1S/C19H26FN3O3/c1-26-9-8-22(11-14-4-2-3-5-17(14)20)19(25)13-23-12-16-7-6-15(21-16)10-18(23)24/h2-5,15-16,21H,6-13H2,1H3/t15-,16+/m1/s1
• InChIKey: KNYOWVDZDPBLSA-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide
• 别名: N-(2-fluorobenzyl)-N-(2-methoxyethyl)-2-[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 19.40534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7547078
• LogD (pH = 7.4): -1.9340752
• Log P: 0.45492613
• 摩尔折射率: 95.5781 cm^3
• 极化性: 37.148308 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.23
• LOG S: -2.9
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7