1-methyl-1'-[4-(1H-pyrazol-1-yl)butanoyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 629302
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)CCCn1nccc1)CCC2
• Canonical SMILES: O=C(N1CCCC2(C1)c1ccccc1N(C2=O)C)CCCn1cccn1
• InChI: InChI=1S/C20H24N4O2/c1-22-17-8-3-2-7-16(17)20(19(22)26)10-5-12-23(15-20)18(25)9-4-13-24-14-6-11-21-24/h2-3,6-8,11,14H,4-5,9-10,12-13,15H2,1H3
• InChIKey: VXTQNBMJIDXUEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-[4-(1H-pyrazol-1-yl)butanoyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-[4-(pyrazol-1-yl)butanoyl]spiro[indole-3,3'-piperidine]-2-one
• 别名: 1-methyl-1'-[4-(1H-pyrazol-1-yl)butanoyl]spiro[indole-3,3'-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): 1.2889948
• LogD (pH = 7.4): 1.2891295
• Log P: 1.2891312
• 摩尔折射率: 110.2751 cm^3
• 极化性: 37.934704 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.49
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4