(1S,6R)-3-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 846148
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1(C[C@H]2N[C@@H](CC1)CC2)Cc1ccc(Oc2ncccn2)cc1
• Canonical SMILES: c1cnc(nc1)Oc1ccc(cc1)CN1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C18H22N4O/c1-9-19-18(20-10-1)23-17-6-2-14(3-7-17)12-22-11-8-15-4-5-16(13-22)21-15/h1-3,6-7,9-10,15-16,21H,4-5,8,11-13H2/t15-,16+/m1/s1
• InChIKey: QSIYVIRBGFFBML-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-3-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-3-[4-(pyrimidin-2-yloxy)benzyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7498753
• LogD (pH = 7.4): -0.88709426
• Log P: 2.2195685
• 摩尔折射率: 89.954 cm^3
• 极化性: 35.202354 Å^3
• 极化表面积: 50.28 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: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.02
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4