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

• ChemBase编号: 770378
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C21H25N3O3/c1-27-19-7-3-15(4-8-19)11-23-12-16-2-6-18(14-23)24(13-16)21(26)17-5-9-20(25)22-10-17/h3-5,7-10,16,18H,2,6,11-14H2,1H3,(H,22,25)/t16-,18+/m0/s1
• InChIKey: PQXQJFOEGPLCAD-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.589841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7213135
• LogD (pH = 7.4): 0.0427021
• Log P: 1.0763329
• 摩尔折射率: 104.6074 cm^3
• 极化性: 39.900734 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.41
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4