2-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N,N-dimethylaniline

• ChemBase编号: 734319
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)c2c(N(C)C)cccc2)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccccc1N(C)C)C1CCC1
• InChI: InChI=1S/C21H29N3O2/c1-22(2)19-9-4-3-8-18(19)21(26)24-13-15-10-11-17(24)14-23(12-15)20(25)16-6-5-7-16/h3-4,8-9,15-17H,5-7,10-14H2,1-2H3/t15-,17+/m0/s1
• InChIKey: VKDRNAKAJBFHJP-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N,N-dimethylaniline
• IUPAC传统名: 2-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N,N-dimethylaniline
• 别名: (2-{[(1S*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}phenyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.247414
• LogD (pH = 7.4): 2.247743
• Log P: 2.247747
• 摩尔折射率: 103.5013 cm^3
• 极化性: 39.105247 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: 2
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.98
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3