(1S,5R)-6-(cyclobutylmethyl)-3-[4-(propan-2-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 850491
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3ccc(cc3)C(C)C)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: CC(c1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)C
• InChI: InChI=1S/C22H30N2O2/c1-15(2)17-6-8-18(9-7-17)21(25)23-13-19-10-11-20(14-23)24(22(19)26)12-16-4-3-5-16/h6-9,15-16,19-20H,3-5,10-14H2,1-2H3/t19-,20+/m0/s1
• InChIKey: OKHPDSXQQNECLK-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[4-(propan-2-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(4-isopropylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-(4-isopropylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.4990623
• LogD (pH = 7.4): 3.499063
• Log P: 3.499063
• 摩尔折射率: 103.2083 cm^3
• 极化性: 39.72543 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2