7-{2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl}-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 608253
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)CN1[C@H]3C[C@H](C1)CC3)CC2)C)C
• Canonical SMILES: O=C(N1CCc2c(CC1)c(=O)n(c(n2)C)C)CN1C[C@H]2C[C@H]1CC2
• InChI: InChI=1S/C18H26N4O2/c1-12-19-16-6-8-21(7-5-15(16)18(24)20(12)2)17(23)11-22-10-13-3-4-14(22)9-13/h13-14H,3-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: FZTGODXQMNFBDA-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl}-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-{2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl}-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(1R*,4R*)-2-azabicyclo[2.2.1]hept-2-ylacetyl]-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2295716
• LogD (pH = 7.4): -1.4573543
• Log P: -0.5195553
• 摩尔折射率: 93.0793 cm^3
• 极化性: 35.408833 Å^3
• 极化表面积: 56.22 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: 0.1
• LOG S: -3.01
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2