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

• ChemBase编号: 640710
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)c2c(N3CCOCC3)cccc2)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C19H25N3O3/c1-20-15-7-6-14(18(20)23)12-22(13-15)19(24)16-4-2-3-5-17(16)21-8-10-25-11-9-21/h2-5,14-15H,6-13H2,1H3/t14-,15+/m0/s1
• InChIKey: NEEYSWPDRGECHC-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.91845095
• LogD (pH = 7.4): 0.91845137
• Log P: 0.91845137
• 摩尔折射率: 95.9776 cm^3
• 极化性: 36.13587 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: 3
• 质子供体: 0
• Log P: -0.9
• LOG S: -2.25
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2