1'-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-1-methyl-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 838325
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)CN(CCOC)C)CCC2
• Canonical SMILES: COCCN(CC(=O)N1CCCC2(C1)c1ccccc1N(C2=O)C)C
• InChI: InChI=1S/C19H27N3O3/c1-20(11-12-25-3)13-17(23)22-10-6-9-19(14-22)15-7-4-5-8-16(15)21(2)18(19)24/h4-5,7-8H,6,9-14H2,1-3H3
• InChIKey: IFGIMEVIHGWCSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-1-methyl-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-1-methylspiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-{[(2-methoxyethyl)(methyl)amino]acetyl}-1-methylspiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

Provided by Chembridge

• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.57

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2060889
• LogD (pH = 7.4): 0.28920877
• Log P: 0.5055453
• 摩尔折射率: 96.8909 cm^3
• 极化性: 37.43548 Å^3
• 极化表面积: 53.09 Å^2