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

• ChemBase编号: 687022
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C20H25N5O2/c1-14-22-9-16(20(27)23-14)8-19(26)25-11-15-5-6-18(13-25)24(10-15)12-17-4-2-3-7-21-17/h2-4,7,9,15,18H,5-6,8,10-13H2,1H3,(H,22,23,27)/t15-,18-/m1/s1
• InChIKey: TYTFNFODQNHIBO-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.238926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.021983
• LogD (pH = 7.4): -0.55220944
• Log P: -0.34331873
• 摩尔折射率: 101.3938 cm^3
• 极化性: 39.302338 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