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

• ChemBase编号: 783936
• 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)c(=O)cc([nH]c1)C
• Canonical SMILES: O=c1cc(C)[nH]cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H27N3O2/c1-15-8-22(27)21(11-24-15)23(28)26-13-16-6-7-19(26)14-25(12-16)20-9-17-4-2-3-5-18(17)10-20/h2-5,8,11,16,19-20H,6-7,9-10,12-14H2,1H3,(H,24,27)/t16-,19+/m0/s1
• InChIKey: KOTYBACUBBACCP-QFBILLFUSA-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]-2-methyl-1,4-dihydropyridin-4-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]-2-methyl-1H-pyridin-4-one
• 别名: 5-{[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-methylpyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 12.122613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7550645
• LogD (pH = 7.4): 0.9646175
• Log P: 2.2334726
• 摩尔折射率: 111.3443 cm^3
• 极化性: 42.024235 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.67
• LOG S: -3.38
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2