1-methyl-1'-(pyridine-3-sulfonyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 314443
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(S(=O)(=O)c1cnccc1)CCC2
• Canonical SMILES: CN1c2ccccc2C2(C1=O)CCCN(C2)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C18H19N3O3S/c1-20-16-8-3-2-7-15(16)18(17(20)22)9-5-11-21(13-18)25(23,24)14-6-4-10-19-12-14/h2-4,6-8,10,12H,5,9,11,13H2,1H3
• InChIKey: OCUMNCXSEFHOGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-(pyridine-3-sulfonyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-(pyridine-3-sulfonyl)spiro[indole-3,3'-piperidine]-2-one
• 别名: 1-methyl-1'-(pyridin-3-ylsulfonyl)spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0529
• LogD (pH = 7.4): 1.0529146
• Log P: 1.0529149
• 摩尔折射率: 94.0115 cm^3
• 极化性: 36.94546 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.77
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 1