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

• ChemBase编号: 363924
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: N1(C[C@@H]2[C@@H]([C@H](C1)CC2)N(C)C)Cc1cnc(nc1)NCc1ccccc1
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cnc(nc1)NCc1ccccc1)C
• InChI: InChI=1S/C21H29N5/c1-25(2)20-18-8-9-19(20)15-26(14-18)13-17-11-23-21(24-12-17)22-10-16-6-4-3-5-7-16/h3-7,11-12,18-20H,8-10,13-15H2,1-2H3,(H,22,23,24)/t18-,19+,20+
• InChIKey: GMAQJIAYLYCJMD-PMOLBWCYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.624583
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0232384
• LogD (pH = 7.4): -0.5653808
• Log P: 2.388897
• 摩尔折射率: 108.4991 cm^3
• 极化性: 41.140667 Å^3
• 极化表面积: 44.29 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: 1
• Log P: 2.28
• LOG S: -2.7
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6