(1R,3R,5S)-3-(4-methoxyphenyl)-8-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-8-azabicyclo[3.2.1]octane

• ChemBase编号: 434923
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1([C@@H]2C[C@H](C[C@H]1CC2)c1ccc(cc1)OC)Cc1nc(ncc1)C(C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C22H29N3O/c1-15(2)22-23-11-10-18(24-22)14-25-19-6-7-20(25)13-17(12-19)16-4-8-21(26-3)9-5-16/h4-5,8-11,15,17,19-20H,6-7,12-14H2,1-3H3/t17-,19+,20-
• InChIKey: KAALYLYTQXRJCL-FNLKRUPLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3R,5S)-3-(4-methoxyphenyl)-8-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3R,5S)-8-[(2-isopropylpyrimidin-4-yl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-8-[(2-isopropyl-4-pyrimidinyl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.862261
• LogD (pH = 7.4): 3.6437697
• Log P: 4.3922467
• 摩尔折射率: 104.6988 cm^3
• 极化性: 40.83259 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.13
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5