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

• ChemBase编号: 471264
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C(=O)Cc1c([nH]c3c1cccc3)C)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)Cc1c(C)[nH]c2c1cccc2)NCCCc1ccncc1
• InChI: InChI=1S/C27H32N4O2/c1-19-22(21-6-2-3-7-24(21)30-19)17-25(32)31-15-10-27(11-16-31)18-23(27)26(33)29-12-4-5-20-8-13-28-14-9-20/h2-3,6-9,13-14,23,30H,4-5,10-12,15-18H2,1H3,(H,29,33)
• InChIKey: QVDVFVAQXZKDNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.507955
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2862413
• LogD (pH = 7.4): 2.4011986
• Log P: 2.402942
• 摩尔折射率: 129.3514 cm^3
• 极化性: 50.896393 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.08
• LOG S: -5.99
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7