7-[(1R,3S,4S)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 608034
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: [C@]12(C([C@@]([C@H](C1)O)(CC2)C)(C)C)C(=O)N1CCc2c(=O)[nH]c(nc2CC1)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)C(=O)[C@]12CC[C@@](C2(C)C)([C@H](C1)O)C
• InChI: InChI=1S/C20H29N3O3/c1-12-21-14-6-10-23(9-5-13(14)16(25)22-12)17(26)20-8-7-19(4,15(24)11-20)18(20,2)3/h15,24H,5-11H2,1-4H3,(H,21,22,25)/t15-,19+,20-/m0/s1
• InChIKey: LKKGMPXDPUKVPS-BEVDRBHNSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1R,3S,4S)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[(1R,3S,4S)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-{[(1R*,3S*,4S*)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]hept-1-yl]carbonyl}-2-methyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.231216
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.26805142
• LogD (pH = 7.4): 0.26260975
• Log P: 0.26824033
• 摩尔折射率: 99.0643 cm^3
• 极化性: 38.19467 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.18
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 1