1-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase编号: 362418
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c12C(N(C(=O)CCN3OCCCC3)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C24H28N4O2/c1-17-7-6-10-21(25-17)24-23-19(18-8-2-3-9-20(18)26-23)11-15-28(24)22(29)12-14-27-13-4-5-16-30-27/h2-3,6-10,24,26H,4-5,11-16H2,1H3
• InChIKey: XJRSPUVLSNCNPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC传统名: 1-[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: 1-(6-methyl-2-pyridinyl)-2-[3-(1,2-oxazinan-2-yl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.1441765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2504585
• LogD (pH = 7.4): 2.278788
• Log P: 2.2791612
• 摩尔折射率: 116.0374 cm^3
• 极化性: 46.381157 Å^3
• 极化表面积: 61.46 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: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.71
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4