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

• ChemBase编号: 629933
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C19H29N3O2/c1-20(2)17-6-4-5-16(11-17)19(23)22-13-15-7-8-18(14-22)21(12-15)9-10-24-3/h4-6,11,15,18H,7-10,12-14H2,1-3H3/t15-,18-/m1/s1
• InChIKey: WGGSXNREXHTWFZ-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.97772664
• LogD (pH = 7.4): 0.798978
• Log P: 1.7495123
• 摩尔折射率: 98.2734 cm^3
• 极化性: 37.15782 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.56
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5