7-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetyl}-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 700291
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)C[C@H]1[C@H]3C=C[C@@H](C1)C3)CC2)C)C
• Canonical SMILES: O=C(N1CCc2c(CC1)c(=O)n(c(n2)C)C)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H25N3O2/c1-12-20-17-6-8-22(7-5-16(17)19(24)21(12)2)18(23)11-15-10-13-3-4-14(15)9-13/h3-4,13-15H,5-11H2,1-2H3/t13-,14+,15+/m1/s1
• InChIKey: VWOQSMJNEIDDKU-ILXRZTDVSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-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-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetyl}-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.39327946
• LogD (pH = 7.4): 0.3932985
• Log P: 0.39329875
• 摩尔折射率: 94.686 cm^3
• 极化性: 35.474594 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.12
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2