(1S,5R)-3-{[2-(benzylamino)pyrimidin-5-yl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 655819
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1cnc(nc1)NCc1ccccc1)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C20H25N5O/c1-24-18-8-7-17(19(24)26)13-25(14-18)12-16-10-22-20(23-11-16)21-9-15-5-3-2-4-6-15/h2-6,10-11,17-18H,7-9,12-14H2,1H3,(H,21,22,23)/t17-,18+/m0/s1
• InChIKey: QQHRWCMGPSSIIM-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[2-(benzylamino)pyrimidin-5-yl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[2-(benzylamino)pyrimidin-5-yl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[2-(benzylamino)pyrimidin-5-yl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 14.624554
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8040131
• LogD (pH = 7.4): 0.95534253
• Log P: 1.6248392
• 摩尔折射率: 103.5621 cm^3
• 极化性: 38.959164 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 1.35
• LOG S: -2.92
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5