1'-(isoquinoline-5-carbonyl)-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 514654
• 分子式: C23H21N3O2
• 平均质量: 371.43174
• 单一同位素质量: 371.16337693
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)c1c3c(cncc3)ccc1)CC2
• Canonical SMILES: O=C1N(C)c2c(C31CCN(CC3)C(=O)c1cccc3c1ccnc3)cccc2
• InChI: InChI=1S/C23H21N3O2/c1-25-20-8-3-2-7-19(20)23(22(25)28)10-13-26(14-11-23)21(27)18-6-4-5-16-15-24-12-9-17(16)18/h2-9,12,15H,10-11,13-14H2,1H3
• InChIKey: WQZRRQWHOILRNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(isoquinoline-5-carbonyl)-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-(isoquinoline-5-carbonyl)-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-(isoquinolin-5-ylcarbonyl)-1-methylspiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1159816
• LogD (pH = 7.4): 2.1308992
• Log P: 2.1310937
• 摩尔折射率: 107.5362 cm^3
• 极化性: 42.002697 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.92
• LOG S: -3.55
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 1