2-methyl-5-{2-oxo-2-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 793959
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)Cc2c(=O)[nH]c(nc2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C20H25N5O2/c1-14-22-9-17(20(27)23-14)8-19(26)25-12-16-2-3-18(25)13-24(11-16)10-15-4-6-21-7-5-15/h4-7,9,16,18H,2-3,8,10-13H2,1H3,(H,22,23,27)/t16-,18+/m0/s1
• InChIKey: FMQAHDNRTAWQFL-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{2-oxo-2-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-5-{2-oxo-2-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-3H-pyrimidin-4-one
• 别名: 2-methyl-5-{2-oxo-2-[(1S*,5R*)-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.277866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.10434
• LogD (pH = 7.4): -1.3343685
• Log P: -0.66515476
• 摩尔折射率: 101.916 cm^3
• 极化性: 39.301258 Å^3
• 极化表面积: 77.9 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: 0.0
• LOG S: -1.89
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4