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

• ChemBase编号: 570132
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(C(=O)N2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: O=c1[nH]c(ccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c27-22-20(10-11-21(24-22)18-4-2-1-3-5-18)23(28)26-14-17-8-9-19(15-26)25(13-17)12-16-6-7-16/h1-5,10-11,16-17,19H,6-9,12-15H2,(H,24,27)/t17-,19-/m1/s1
• InChIKey: LHBDUWPGGCLRKR-IEBWSBKVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.163165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5591526
• LogD (pH = 7.4): -0.086351715
• Log P: 1.4613427
• 摩尔折射率: 111.2318 cm^3
• 极化性: 42.25104 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.32
• LOG S: -3.93
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4