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

• ChemBase编号: 545459
• 分子式: C20H26N4
• 平均质量: 322.44724
• 单一同位素质量: 322.21574685
• SMILES: N1(C[C@@H]2[C@@H]([C@H](C1)CC2)N(C)C)Cc1cnc(nc1)c1ccccc1
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cnc(nc1)c1ccccc1)C
• InChI: InChI=1S/C20H26N4/c1-23(2)19-17-8-9-18(19)14-24(13-17)12-15-10-21-20(22-11-15)16-6-4-3-5-7-16/h3-7,10-11,17-19H,8-9,12-14H2,1-2H3/t17-,18+,19+
• InChIKey: YAFYAFZKXIQCKX-BWTSREIZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-N,N-dimethyl-3-[(2-phenylpyrimidin-5-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine
• IUPAC传统名: (1R,5S,8S)-N,N-dimethyl-3-[(2-phenylpyrimidin-5-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine
• 别名: (8-syn)-N,N-dimethyl-3-[(2-phenylpyrimidin-5-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): -1.7309893
• LogD (pH = 7.4): -0.13419922
• Log P: 2.8568175
• 摩尔折射率: 109.1578 cm^3
• 极化性: 38.877075 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.76
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4