(1R,5S,8R)-N,N-dimethyl-3-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}-3-azabicyclo[3.2.1]octan-8-amine

• ChemBase编号: 658082
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C)Cc1cc(OCc2ncccc2)ccc1
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cccc(c1)OCc1ccccn1)C
• InChI: InChI=1S/C22H29N3O/c1-24(2)22-18-9-10-19(22)15-25(14-18)13-17-6-5-8-21(12-17)26-16-20-7-3-4-11-23-20/h3-8,11-12,18-19,22H,9-10,13-16H2,1-2H3/t18-,19+,22+
• InChIKey: PYUXCXHLTDRNEB-NGRWLJPCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-N,N-dimethyl-3-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}-3-azabicyclo[3.2.1]octan-8-amine
• IUPAC传统名: (1R,5S,8R)-N,N-dimethyl-3-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}-3-azabicyclo[3.2.1]octan-8-amine
• 别名: (8-syn)-N,N-dimethyl-3-[3-(pyridin-2-ylmethoxy)benzyl]-3-azabicyclo[3.2.1]octan-8-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6381314
• LogD (pH = 7.4): -0.09722725
• Log P: 2.8669713
• 摩尔折射率: 105.4791 cm^3
• 极化性: 41.57709 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -1.66
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6