6-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 356456
• 分子式: C17H18N2O
• 平均质量: 266.33762
• 单一同位素质量: 266.14191321
• SMILES: C12([C@H]3[C@@H](CN4C(=O)c5c(C4)nccc5)C[C@H]2C=C3)CC1
• Canonical SMILES: O=C1N(C[C@H]2C[C@@H]3C4([C@@H]2C=C3)CC4)Cc2c1cccn2
• InChI: InChI=1S/C17H18N2O/c20-16-13-2-1-7-18-15(13)10-19(16)9-11-8-12-3-4-14(11)17(12)5-6-17/h1-4,7,11-12,14H,5-6,8-10H2/t11-,12-,14-/m1/s1
• InChIKey: MKHHLQLMOKXLRO-YRGRVCCFSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.985163
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4271218
• LogD (pH = 7.4): 1.427703
• Log P: 1.4277105
• 摩尔折射率: 77.5824 cm^3
• 极化性: 29.358656 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.9
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2