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

• ChemBase编号: 774859
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: N1(C[C@@H]2[C@@H]([C@H](C1)CC2)OC)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)[C@@H]2OC
• InChI: InChI=1S/C15H23N3O2/c1-19-10-14-16-5-11(6-17-14)7-18-8-12-3-4-13(9-18)15(12)20-2/h5-6,12-13,15H,3-4,7-10H2,1-2H3/t12-,13+,15+
• InChIKey: WNKNOZHJOQHLRI-NHAGDIPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-8-methoxy-3-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S,8S)-8-methoxy-3-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3-azabicyclo[3.2.1]octane
• 别名: (8-syn)-8-methoxy-3-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1472597
• LogD (pH = 7.4): -0.3583626
• Log P: 0.66397464
• 摩尔折射率: 77.8489 cm^3
• 极化性: 30.24559 Å^3
• 极化表面积: 47.48 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: 5
• 质子供体: 0
• Log P: -0.06
• LOG S: -0.16
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5