4-{4-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]piperidin-1-yl}-N,N,6-trimethylpyrimidin-2-amine

• ChemBase编号: 777633
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: n1c(nc(cc1N1CCC(N2C[C@@H]3[C@@H]([C@H](C2)CC3)OC)CC1)C)N(C)C
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C1CCN(CC1)c1cc(C)nc(n1)N(C)C
• InChI: InChI=1S/C20H33N5O/c1-14-11-18(22-20(21-14)23(2)3)24-9-7-17(8-10-24)25-12-15-5-6-16(13-25)19(15)26-4/h11,15-17,19H,5-10,12-13H2,1-4H3/t15-,16+,19+
• InChIKey: RHPXPBSJAIOBMK-MNZLEMJZSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]piperidin-1-yl}-N,N,6-trimethylpyrimidin-2-amine
• IUPAC传统名: 4-{4-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]piperidin-1-yl}-N,N,6-trimethylpyrimidin-2-amine
• 别名: 4-{4-[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]piperidin-1-yl}-N,N,6-trimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.013996
• LogD (pH = 7.4): -0.72406703
• Log P: 2.1533504
• 摩尔折射率: 107.3877 cm^3
• 极化性: 40.23238 Å^3
• 极化表面积: 44.73 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: 3.08
• LOG S: -3.44
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4