1-[2-(aminomethyl)morpholin-4-yl]-4-(2,3-dihydro-1H-isoindol-2-yl)butan-1-one

• ChemBase编号: 463497
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(=O)CCCN2Cc3c(C2)cccc3)CC(OCC1)CN
• Canonical SMILES: NCC1OCCN(C1)C(=O)CCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C17H25N3O2/c18-10-16-13-20(8-9-22-16)17(21)6-3-7-19-11-14-4-1-2-5-15(14)12-19/h1-2,4-5,16H,3,6-13,18H2
• InChIKey: RAMXXJYCUUQLLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(aminomethyl)morpholin-4-yl]-4-(2,3-dihydro-1H-isoindol-2-yl)butan-1-one
• IUPAC传统名: 1-[2-(aminomethyl)morpholin-4-yl]-4-(1,3-dihydroisoindol-2-yl)butan-1-one
• 别名: ({4-[4-(1,3-dihydro-2H-isoindol-2-yl)butanoyl]morpholin-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.0361085
• LogD (pH = 7.4): -1.9902834
• Log P: 0.35421947
• 摩尔折射率: 87.0044 cm^3
• 极化性: 34.07337 Å^3
• 极化表面积: 58.8 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: 1
• Log P: 0.78
• LOG S: -2.08
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 5