7,7-dimethyl-2-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 365828
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)[C@@H]1[C@@H]2C3(CC3)[C@@H](C1)C=C2
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3)(C)C
• InChI: InChI=1S/C18H23N3O/c1-17(2)8-13-14(16(22)19-9-17)21-15(20-13)11-7-10-3-4-12(11)18(10)5-6-18/h3-4,10-12H,5-9H2,1-2H3,(H,19,22)(H,20,21)/t10-,11+,12-/m1/s1
• InChIKey: USFNKYCJEIAMIM-GRYCIOLGSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-2-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7,7-dimethyl-2-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-yl]-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7,7-dimethyl-2-[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-yl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.720517
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9628564
• LogD (pH = 7.4): 1.9682866
• Log P: 1.9701962
• 摩尔折射率: 86.1027 cm^3
• 极化性: 32.529816 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 2.78
• LOG S: -3.75
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1