1-{2-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 832780
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(=O)Cn2c(=O)cccc2)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)Cn1ccccc1=O
• InChI: InChI=1S/C23H27N3O2/c27-22-7-3-4-10-24(22)16-23(28)26-14-17-8-9-20(26)15-25(13-17)21-11-18-5-1-2-6-19(18)12-21/h1-7,10,17,20-21H,8-9,11-16H2/t17-,20+/m0/s1
• InChIKey: DPCZJTFOZLDRGX-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}pyridin-2-one
• 别名: 1-{2-[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.245743
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4391234
• LogD (pH = 7.4): -0.015892792
• Log P: 1.8889264
• 摩尔折射率: 110.8611 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.04
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3