4-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N,N-dimethylaniline

• ChemBase编号: 488357
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)[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)c1ccc(cc1)N(C)C)C1CCC1
• InChI: InChI=1S/C21H29N3O2/c1-22(2)18-10-7-17(8-11-18)21(26)24-13-15-6-9-19(24)14-23(12-15)20(25)16-4-3-5-16/h7-8,10-11,15-16,19H,3-6,9,12-14H2,1-2H3/t15-,19+/m0/s1
• InChIKey: YNNFDECJEQZLNF-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N,N-dimethylaniline
• IUPAC传统名: 4-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N,N-dimethylaniline
• 别名: (4-{[(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): 2.2438023
• LogD (pH = 7.4): 2.247697
• Log P: 2.247747
• 摩尔折射率: 103.5013 cm^3
• 极化性: 39.103294 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: 1.89
• LOG S: -3.41
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3