6-(5-methyl-1H-indole-2-carbonyl)-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 448060
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C(=O)c1[nH]c3c(c1)cc(cc3)C)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1cc2c([nH]1)ccc(c2)C)NCCCc1ccncc1
• InChI: InChI=1S/C26H30N4O2/c1-18-4-5-22-20(15-18)16-23(29-22)25(32)30-13-8-26(9-14-30)17-21(26)24(31)28-10-2-3-19-6-11-27-12-7-19/h4-7,11-12,15-16,21,29H,2-3,8-10,13-14,17H2,1H3,(H,28,31)
• InChIKey: FBZNSEMCBKNDRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(5-methyl-1H-indole-2-carbonyl)-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(5-methyl-1H-indole-2-carbonyl)-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(5-methyl-1H-indol-2-yl)carbonyl]-N-[3-(4-pyridinyl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.590345
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.539937
• LogD (pH = 7.4): 2.654892
• Log P: 2.6566377
• 摩尔折射率: 125.069 cm^3
• 极化性: 48.84287 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.58
• LOG S: -6.4
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6