6-(5-chloro-3-methyl-1H-indole-2-carbonyl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 480760
• 分子式: C23H24ClN3O2S
• 平均质量: 441.97356
• 单一同位素质量: 441.1277757
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N1CCC2(C(C2)C(=O)NCc2sccc2)CC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1[nH]c2c(c1C)cc(cc2)Cl)NCc1cccs1
• InChI: InChI=1S/C23H24ClN3O2S/c1-14-17-11-15(24)4-5-19(17)26-20(14)22(29)27-8-6-23(7-9-27)12-18(23)21(28)25-13-16-3-2-10-30-16/h2-5,10-11,18,26H,6-9,12-13H2,1H3,(H,25,28)
• InChIKey: YKOUIRDEIBDVGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(5-chloro-3-methyl-1H-indole-2-carbonyl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(5-chloro-3-methyl-1H-indole-2-carbonyl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]-N-(2-thienylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.398142
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.658006
• LogD (pH = 7.4): 3.658006
• Log P: 3.6580064
• 摩尔折射率: 119.5646 cm^3
• 极化性: 46.574627 Å^3
• 极化表面积: 65.2 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: 2
• Log P: 3.06
• LOG S: -6.78
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4