1'-(4-methyl-1H-pyrrole-2-carbonyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 559804
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)c1[nH]cc(c1)C)CCC2
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C18H19N3O2/c1-12-9-15(19-10-12)16(22)21-8-4-7-18(11-21)13-5-2-3-6-14(13)20-17(18)23/h2-3,5-6,9-10,19H,4,7-8,11H2,1H3,(H,20,23)
• InChIKey: YSGKFHLIMYREDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(4-methyl-1H-pyrrole-2-carbonyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-(4-methyl-1H-pyrrole-2-carbonyl)-1H-spiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[(4-methyl-1H-pyrrol-2-yl)carbonyl]spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.167327
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1644373
• LogD (pH = 7.4): 2.1644366
• Log P: 2.1644373
• 摩尔折射率: 89.6505 cm^3
• 极化性: 33.01925 Å^3
• 极化表面积: 65.2 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: 0.75
• LOG S: -2.1
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 1