1-methyl-5-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 461984
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ncccc4)C[C@@H](C2)CC3)c(=O)[nH]c(=O)n(c1)C
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C19H21N5O4/c1-22-11-14(16(25)21-19(22)28)17(26)24-9-12-5-6-13(24)10-23(8-12)18(27)15-4-2-3-7-20-15/h2-4,7,11-13H,5-6,8-10H2,1H3,(H,21,25,28)/t12-,13+/m0/s1
• InChIKey: JFFIGOFZLMGPMB-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-methyl-5-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-3H-pyrimidine-2,4-dione
• 别名: 1-methyl-5-{[(1S*,5R*)-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.976041
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.73766935
• LogD (pH = 7.4): -0.74875605
• Log P: -0.7375099
• 摩尔折射率: 98.8402 cm^3
• 极化性: 37.519 Å^3
• 极化表面积: 102.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.16
• LOG S: -1.46
• 极化表面积: 108.37 Å^2
• 可自由旋转的化学键: 2