(1S,5R)-3-methyl-6-[4-(morpholine-4-carbonyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 550721
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)c2ccc(C(=O)N3CCOCC3)cc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(cc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H27N3O3/c1-21-12-15-2-7-18(14-21)23(13-15)20(25)17-5-3-16(4-6-17)19(24)22-8-10-26-11-9-22/h3-6,15,18H,2,7-14H2,1H3/t15-,18+/m0/s1
• InChIKey: HQDKRIAOALAGIL-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-[4-(morpholine-4-carbonyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-[4-(morpholine-4-carbonyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-methyl-6-[4-(4-morpholinylcarbonyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9461938
• LogD (pH = 7.4): -0.1742226
• Log P: 0.76793593
• 摩尔折射率: 100.7476 cm^3
• 极化性: 38.135983 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: -0.75
• LOG S: -2.48
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2