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

• ChemBase编号: 530837
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)CCCn1nccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1N(C2=O)C)CCCn1cccn1
• InChI: InChI=1S/C20H24N4O2/c1-22-17-7-3-2-6-16(17)20(19(22)26)9-14-23(15-10-20)18(25)8-4-12-24-13-5-11-21-24/h2-3,5-7,11,13H,4,8-10,12,14-15H2,1H3
• InChIKey: VXVXSSKZHOTBSH-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-3,4'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-[4-(pyrazol-1-yl)butanoyl]spiro[indole-3,4'-piperidine]-2-one
• 别名: 1-methyl-1'-[4-(1H-pyrazol-1-yl)butanoyl]spiro[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): 1.1330874
• LogD (pH = 7.4): 1.133222
• Log P: 1.1332237
• 摩尔折射率: 110.4291 cm^3
• 极化性: 37.93487 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: 1.95
• LOG S: -3.44
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4