(1R,2R,6S,7S)-4-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 680441
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1(C(=O)c2c(nc(nc2)C(C)C)C)C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: O=C(c1cnc(nc1C)C(C)C)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C17H23N3O2/c1-9(2)16-18-6-11(10(3)19-16)17(21)20-7-12-13(8-20)15-5-4-14(12)22-15/h6,9,12-15H,4-5,7-8H2,1-3H3/t12-,13+,14+,15-
• InChIKey: BRYFIIRADHLOFY-PYHGIMPFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-(2-isopropyl-4-methylpyrimidine-5-carbonyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[(2-isopropyl-4-methyl-5-pyrimidinyl)carbonyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1919612
• LogD (pH = 7.4): 1.1920733
• Log P: 1.1920748
• 摩尔折射率: 83.5267 cm^3
• 极化性: 31.843723 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: -0.01
• LOG S: -2.7
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 2