1-methyl-1'-[3-(1-methylpiperidin-2-yl)propanoyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 544186
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)CCC1N(C)CCCC1)CC2
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CCC2(CC1)C(=O)N(c1c2cccc1)C
• InChI: InChI=1S/C22H31N3O2/c1-23-14-6-5-7-17(23)10-11-20(26)25-15-12-22(13-16-25)18-8-3-4-9-19(18)24(2)21(22)27/h3-4,8-9,17H,5-7,10-16H2,1-2H3
• InChIKey: LYQSNVUEHGSSNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-[3-(1-methylpiperidin-2-yl)propanoyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-[3-(1-methylpiperidin-2-yl)propanoyl]spiro[indole-3,4'-piperidine]-2-one
• 别名: 1-methyl-1'-[3-(1-methyl-2-piperidinyl)propanoyl]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): -1.5231676
• LogD (pH = 7.4): -0.15868327
• Log P: 1.8324205
• 摩尔折射率: 107.268 cm^3
• 极化性: 41.5332 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.31
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3