(1S,6R)-9-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 469172
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)Cc1cnc(c2c3c(ccc2)cccc3)nc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1cnc(nc1)c1cccc2c1cccc2
• InChI: InChI=1S/C22H22N4O/c27-21-10-17-8-9-18(13-23-21)26(17)14-15-11-24-22(25-12-15)20-7-3-5-16-4-1-2-6-19(16)20/h1-7,11-12,17-18H,8-10,13-14H2,(H,23,27)/t17-,18+/m1/s1
• InChIKey: KYVPCNUHMNSTML-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{[2-(1-naphthyl)pyrimidin-5-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.281548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09752368
• LogD (pH = 7.4): 1.6817911
• Log P: 2.8125157
• 摩尔折射率: 115.5416 cm^3
• 极化性: 42.38387 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.91
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3