2-methyl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 472552
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: n1(c2c(c(c1C)CC(=O)N1CCCC1)C(=O)CCC2)CC1OCCC1
• Canonical SMILES: O=C(N1CCCC1)Cc1c2C(=O)CCCc2n(c1C)CC1CCCO1
• InChI: InChI=1S/C20H28N2O3/c1-14-16(12-19(24)21-9-2-3-10-21)20-17(7-4-8-18(20)23)22(14)13-15-6-5-11-25-15/h15H,2-13H2,1H3
• InChIKey: RPTUQTONSGHIMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 2-methyl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-indol-4-one
• 别名: 2-methyl-3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1-(tetrahydro-2-furanylmethyl)-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 16.280252
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6508842
• LogD (pH = 7.4): 1.6508842
• Log P: 1.6508842
• 摩尔折射率: 97.8823 cm^3
• 极化性: 37.11803 Å^3
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.78
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4