5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 607419
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: N1(C(=O)c2c[nH]c(=O)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(=O)[nH]c1
• InChI: InChI=1S/C20H22FN3O2/c21-17-5-1-14(2-6-17)10-23-11-15-3-7-18(13-23)24(12-15)20(26)16-4-8-19(25)22-9-16/h1-2,4-6,8-9,15,18H,3,7,10-13H2,(H,22,25)/t15-,18+/m0/s1
• InChIKey: DLGWFDLXLURRGA-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one
• 别名: 5-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.588359
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1366475
• LogD (pH = 7.4): 0.6318869
• Log P: 1.3767061
• 摩尔折射率: 98.3606 cm^3
• 极化性: 37.051754 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.44
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3