3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-ethyl-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 481503
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C21H31N3O2/c1-3-24-15(2)7-10-19(21(24)26)20(25)23-13-17-8-9-18(14-23)22(12-17)11-16-5-4-6-16/h7,10,16-18H,3-6,8-9,11-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: QQKLNYJYAYHVKX-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-ethyl-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-ethyl-6-methylpyridin-2-one
• 别名: 3-{[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-1-ethyl-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6980579
• LogD (pH = 7.4): -0.3631057
• Log P: 1.6694229
• 摩尔折射率: 105.6141 cm^3
• 极化性: 39.952007 Å^3
• 极化表面积: 43.86 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: 2.15
• LOG S: -3.64
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4