N-(2-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-yl}-2-oxoethyl)methanesulfonamide

• ChemBase编号: 693998
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)CNS(=O)(=O)C)CCC2
• Canonical SMILES: O=C(N1CCCC2(C1)c1ccccc1N(C2=O)C)CNS(=O)(=O)C
• InChI: InChI=1S/C16H21N3O4S/c1-18-13-7-4-3-6-12(13)16(15(18)21)8-5-9-19(11-16)14(20)10-17-24(2,22)23/h3-4,6-7,17H,5,8-11H2,1-2H3
• InChIKey: QWLANOCOPPYJKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-yl}-2-oxoethyl)methanesulfonamide
• IUPAC传统名: N-(2-{1-methyl-2-oxospiro[indole-3,3'-piperidine]-1'-yl}-2-oxoethyl)methanesulfonamide
• 别名: N-[2-(1-methyl-2-oxo-1,2-dihydro-1'H-spiro[indole-3,3'-piperidin]-1'-yl)-2-oxoethyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.968903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.94923514
• LogD (pH = 7.4): -0.9502588
• Log P: -0.9492221
• 摩尔折射率: 88.8229 cm^3
• 极化性: 35.07119 Å^3
• 极化表面积: 86.79 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: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.2
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 2