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

• ChemBase编号: 401105
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C19H23N5O3/c25-17-6-8-22(19(27)21-17)13-18(26)24-10-14-4-5-16(12-24)23(9-14)11-15-3-1-2-7-20-15/h1-3,6-8,14,16H,4-5,9-13H2,(H,21,25,27)/t14-,16-/m1/s1
• InChIKey: ICMPBFNHQVNEIE-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-oxo-2-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{2-oxo-2-[(1R*,5R*)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]ethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.747842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1280272
• LogD (pH = 7.4): -0.69145036
• Log P: -0.5077438
• 摩尔折射率: 98.3712 cm^3
• 极化性: 37.973946 Å^3
• 极化表面积: 85.85 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: -0.69
• LOG S: -1.31
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 4