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

• ChemBase编号: 721376
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)[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)c1cccc(c1)N(C)C)C1CCC1
• InChI: InChI=1S/C21H29N3O2/c1-22(2)18-8-4-7-17(11-18)21(26)24-13-15-9-10-19(24)14-23(12-15)20(25)16-5-3-6-16/h4,7-8,11,15-16,19H,3,5-6,9-10,12-14H2,1-2H3/t15-,19+/m0/s1
• InChIKey: FWUKGFIFYMXQIN-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N,N-dimethylaniline
• IUPAC传统名: 3-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N,N-dimethylaniline
• 别名: (3-{[(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): 2.24048
• LogD (pH = 7.4): 2.247655
• Log P: 2.247747
• 摩尔折射率: 103.5013 cm^3
• 极化性: 39.104107 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: 1.68
• LOG S: -3.23
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3