2-methyl-3-[3-(pyridin-2-yl)azetidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 765329
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CC(C1)c1ncccc1
• Canonical SMILES: O=C(c1c(C)[nH]c2c1C(=O)CCC2)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C18H19N3O2/c1-11-16(17-14(20-11)6-4-7-15(17)22)18(23)21-9-12(10-21)13-5-2-3-8-19-13/h2-3,5,8,12,20H,4,6-7,9-10H2,1H3
• InChIKey: KQIQUCQMDRXDPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[3-(pyridin-2-yl)azetidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 2-methyl-3-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one
• 别名: 2-methyl-3-{[3-(2-pyridinyl)-1-azetidinyl]carbonyl}-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 11.902206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.19576
• LogD (pH = 7.4): 1.2282894
• Log P: 1.2287337
• 摩尔折射率: 87.8593 cm^3
• 极化性: 32.826527 Å^3
• 极化表面积: 66.06 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: 1
• Log P: -0.69
• LOG S: -0.88
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2