(1R,5S,8R)-N,N-dimethyl-3-[(3-methylquinoxalin-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine

• ChemBase编号: 402892
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C)Cc1nc2c(nc1C)cccc2
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1nc2ccccc2nc1C)C
• InChI: InChI=1S/C19H26N4/c1-13-18(21-17-7-5-4-6-16(17)20-13)12-23-10-14-8-9-15(11-23)19(14)22(2)3/h4-7,14-15,19H,8-12H2,1-3H3/t14-,15+,19+
• InChIKey: PTHCMDZSDGTNPU-QWHZDKJVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-N,N-dimethyl-3-[(3-methylquinoxalin-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine
• IUPAC传统名: (1R,5S,8R)-N,N-dimethyl-3-[(3-methylquinoxalin-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine
• 别名: (8-syn)-N,N-dimethyl-3-[(3-methylquinoxalin-2-yl)methyl]-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): -2.0276759
• LogD (pH = 7.4): -0.9505613
• Log P: 1.9750445
• 摩尔折射率: 92.5441 cm^3
• 极化性: 37.893784 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.2
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3