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

• ChemBase编号: 663450
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=c1cc(C(=O)N2C[C@H]3CC[C@@H]2CN(C3)c2ncccn2)n(c(=O)n1C)C
• InChI: InChI=1S/C18H22N6O3/c1-21-14(8-15(25)22(2)18(21)27)16(26)24-10-12-4-5-13(24)11-23(9-12)17-19-6-3-7-20-17/h3,6-8,12-13H,4-5,9-11H2,1-2H3/t12-,13+/m0/s1
• InChIKey: CQLIPJKXJZBZTP-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.07845614
• LogD (pH = 7.4): -0.07632845
• Log P: -0.076301254
• 摩尔折射率: 99.6639 cm^3
• 极化性: 36.74935 Å^3
• 极化表面积: 89.95 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: 0
• Log P: 0.95
• LOG S: -2.71
• 极化表面积: 93.33 Å^2
• 可自由旋转的化学键: 2