methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl][2-methyl-2-(morpholin-4-yl)propyl]amine

• ChemBase编号: 861706
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: N1(Cc2c(C1)ccc(c2)CN(CC(N1CCOCC1)(C)C)C)C
• Canonical SMILES: CN(CC(N1CCOCC1)(C)C)Cc1ccc2c(c1)CN(C2)C
• InChI: InChI=1S/C19H31N3O/c1-19(2,22-7-9-23-10-8-22)15-21(4)12-16-5-6-17-13-20(3)14-18(17)11-16/h5-6,11H,7-10,12-15H2,1-4H3
• InChIKey: MXLBYOSLRSTSOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl][2-methyl-2-(morpholin-4-yl)propyl]amine
• IUPAC传统名: methyl[(2-methyl-1,3-dihydroisoindol-5-yl)methyl][2-methyl-2-(morpholin-4-yl)propyl]amine
• 别名: N,2-dimethyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-2-morpholin-4-ylpropan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3148208
• LogD (pH = 7.4): -0.23851736
• Log P: 2.1045625
• 摩尔折射率: 97.8486 cm^3
• 极化性: 38.100555 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -1.73
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5