3-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 851570
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1[C@H]2CN(S(=O)(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C17H20N4O4S/c1-26(24,25)19-9-12-5-6-13(11-19)21(10-12)17(23)14-8-18-15-4-2-3-7-20(15)16(14)22/h2-4,7-8,12-13H,5-6,9-11H2,1H3/t12-,13+/m0/s1
• InChIKey: IBJLUGZPBPETAC-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• 别名: 3-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0951428
• LogD (pH = 7.4): -1.0951422
• Log P: -1.0951422
• 摩尔折射率: 96.3627 cm^3
• 极化性: 36.95501 Å^3
• 极化表面积: 90.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.49
• LOG S: -2.84
• 极化表面积: 92.06 Å^2
• 可自由旋转的化学键: 1