2-methyl-5-{2-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 669447
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: N1(C(=O)Cc2c(=O)[nH]c(nc2)C)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H26N6O2/c1-12-17(22-11-21-12)10-24-7-14-3-4-16(9-24)25(8-14)18(26)5-15-6-20-13(2)23-19(15)27/h6,11,14,16H,3-5,7-10H2,1-2H3,(H,21,22)(H,20,23,27)/t14-,16+/m0/s1
• InChIKey: XPCCLQQOYCBOMK-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.255801
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7399359
• LogD (pH = 7.4): -1.9154322
• Log P: -1.4794416
• 摩尔折射率: 101.4967 cm^3
• 极化性: 38.800194 Å^3
• 极化表面积: 93.69 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: 2
• Log P: -0.43
• LOG S: -2.84
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 4