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

• ChemBase编号: 351909
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)c1ccc(cc1)OC)Cc1cnc(nc1)CCOC
• Canonical SMILES: COCCc1ncc(cn1)CN1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(cc1)OC
• InChI: InChI=1S/C22H29N3O2/c1-26-10-9-22-23-13-16(14-24-22)15-25-19-5-6-20(25)12-18(11-19)17-3-7-21(27-2)8-4-17/h3-4,7-8,13-14,18-20H,5-6,9-12,15H2,1-2H3/t18-,19+,20-
• InChIKey: JVVKQORWGOGZFP-ACDBMABISA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.5

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.09192642
• LogD (pH = 7.4): 1.644115
• Log P: 3.0087152
• 摩尔折射率: 107.1724 cm^3
• 极化性: 41.510807 Å^3
• 极化表面积: 47.48 Å^2