2-[2-(aminomethyl)morpholine-4-carbonyl]-N-methyl-N-(2-phenylethyl)-2,3-dihydro-1H-inden-2-amine

• ChemBase编号: 830443
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: C1(C(=O)N2CC(OCC2)CN)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: NCC1OCCN(C1)C(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• InChI: InChI=1S/C24H31N3O2/c1-26(12-11-19-7-3-2-4-8-19)24(15-20-9-5-6-10-21(20)16-24)23(28)27-13-14-29-22(17-25)18-27/h2-10,22H,11-18,25H2,1H3
• InChIKey: WAPMMXPFUWYKFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(aminomethyl)morpholine-4-carbonyl]-N-methyl-N-(2-phenylethyl)-2,3-dihydro-1H-inden-2-amine
• IUPAC传统名: 2-[2-(aminomethyl)morpholine-4-carbonyl]-N-methyl-N-(2-phenylethyl)-1,3-dihydroinden-2-amine
• 别名: (2-{[2-(aminomethyl)-4-morpholinyl]carbonyl}-2,3-dihydro-1H-inden-2-yl)methyl(2-phenylethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0441692
• LogD (pH = 7.4): -0.004489252
• Log P: 2.7069166
• 摩尔折射率: 116.1376 cm^3
• 极化性: 45.451797 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.8
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 6