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

• ChemBase编号: 678668
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ncccc2)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)Cc1ccccn1
• InChI: InChI=1S/C19H23N5O3/c1-22-12-16(17(25)21-19(22)27)18(26)24-9-13-5-6-15(24)11-23(8-13)10-14-4-2-3-7-20-14/h2-4,7,12-13,15H,5-6,8-11H2,1H3,(H,21,25,27)/t13-,15+/m0/s1
• InChIKey: VXEZMIYXKALUMW-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.9867115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.265483
• LogD (pH = 7.4): -0.69667083
• Log P: -0.5332984
• 摩尔折射率: 98.3609 cm^3
• 极化性: 37.97395 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.4
• LOG S: -0.71
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 3