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

• ChemBase编号: 468088
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)c1cn(cc1)C(C)(C)C)CC2
• Canonical SMILES: O=C1N(C)c2c(C31CCN(CC3)C(=O)c1ccn(c1)C(C)(C)C)cccc2
• InChI: InChI=1S/C22H27N3O2/c1-21(2,3)25-12-9-16(15-25)19(26)24-13-10-22(11-14-24)17-7-5-6-8-18(17)23(4)20(22)27/h5-9,12,15H,10-11,13-14H2,1-4H3
• InChIKey: JVUDCAIWVUCWCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.716809
• LogD (pH = 7.4): 2.716809
• Log P: 2.716809
• 摩尔折射率: 106.704 cm^3
• 极化性: 40.375263 Å^3
• 极化表面积: 45.55 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: 2.4
• LOG S: -3.91
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2