2-[1-(methoxymethyl)cyclobutanecarbonyl]-1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 780138
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)C1(COC)CCC1)C2C(C)C
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCc2c(C1C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C21H28N2O2/c1-14(2)19-18-16(15-7-4-5-8-17(15)22-18)9-12-23(19)20(24)21(13-25-3)10-6-11-21/h4-5,7-8,14,19,22H,6,9-13H2,1-3H3
• InChIKey: WFRPICJJXBFWDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(methoxymethyl)cyclobutanecarbonyl]-1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 1-isopropyl-2-[1-(methoxymethyl)cyclobutanecarbonyl]-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 1-isopropyl-2-{[1-(methoxymethyl)cyclobutyl]carbonyl}-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.285019
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6469927
• LogD (pH = 7.4): 3.6469934
• Log P: 3.6469934
• 摩尔折射率: 99.587 cm^3
• 极化性: 39.928204 Å^3
• 极化表面积: 45.33 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: 2
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.68
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 4