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

• ChemBase编号: 528130
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(CC(N1CCOCC1)(C)C)CCC2
• Canonical SMILES: O=C1N(C)c2c(C31CCCN(C3)CC(N1CCOCC1)(C)C)cccc2
• InChI: InChI=1S/C21H31N3O2/c1-20(2,24-11-13-26-14-12-24)15-23-10-6-9-21(16-23)17-7-4-5-8-18(17)22(3)19(21)25/h4-5,7-8H,6,9-16H2,1-3H3
• InChIKey: VJJZBJCONNDPTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-[2-methyl-2-(morpholin-4-yl)propyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-[2-methyl-2-(morpholin-4-yl)propyl]spiro[indole-3,3'-piperidine]-2-one
• 别名: 1-methyl-1'-(2-methyl-2-morpholin-4-ylpropyl)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): -1.5478665
• LogD (pH = 7.4): -0.49171698
• Log P: 1.9314238
• 摩尔折射率: 104.2978 cm^3
• 极化性: 40.703915 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.95
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3