1'-{2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 779331
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N1CCC2(C(=O)Nc3c2cccc3)CC1
• Canonical SMILES: O=C1Nc2c(C31CCN(CC3)C(=O)c1cc3CCCc3[nH]c1=O)cccc2
• InChI: InChI=1S/C21H21N3O3/c25-18-14(12-13-4-3-7-16(13)22-18)19(26)24-10-8-21(9-11-24)15-5-1-2-6-17(15)23-20(21)27/h1-2,5-6,12H,3-4,7-11H2,(H,22,25)(H,23,27)
• InChIKey: WPRCGFMORKAATB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-{2-oxo-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[b]pyridin-3-yl)carbonyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.961048
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9727281
• LogD (pH = 7.4): 0.97262424
• Log P: 0.97273
• 摩尔折射率: 103.7553 cm^3
• 极化性: 38.177258 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.88
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 1