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

• ChemBase编号: 690581
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC2CCC2)cn(c(=O)cc1)C
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C19H27N3O2/c1-20-12-16(6-8-18(20)23)19(24)22-11-15-5-7-17(13-22)21(10-15)9-14-3-2-4-14/h6,8,12,14-15,17H,2-5,7,9-11,13H2,1H3/t15-,17-/m1/s1
• InChIKey: MTCKBYGINJIWFD-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.409129
• LogD (pH = 7.4): -1.0741763
• Log P: 0.95835304
• 摩尔折射率: 94.9713 cm^3
• 极化性: 36.27035 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.03
• LOG S: -2.48
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3