5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 725270
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(C(=O)N2[C@H]3CN(C4Cc5c(C4)cccc5)C[C@@H](C2)CC3)cn(c(=O)cc1)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C23H27N3O2/c1-24-14-19(7-9-22(24)27)23(28)26-13-16-6-8-20(26)15-25(12-16)21-10-17-4-2-3-5-18(17)11-21/h2-5,7,9,14,16,20-21H,6,8,10-13,15H2,1H3/t16-,20+/m0/s1
• InChIKey: QCKBPLFTPWHYNR-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-methylpyridin-2-one
• 别名: 5-{[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-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): -1.4938378
• LogD (pH = 7.4): -0.09427996
• Log P: 1.845997
• 摩尔折射率: 110.7757 cm^3
• 极化性: 42.024235 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.52
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2