N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 722348
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C1C2(C1)CCNCC2)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C1CC21CCNCC2)C
• InChI: InChI=1S/C21H29N3O/c1-4-18-14(3)16-10-13(2)9-15(19(16)24-18)12-23-20(25)17-11-21(17)5-7-22-8-6-21/h9-10,17,22,24H,4-8,11-12H2,1-3H3,(H,23,25)
• InChIKey: RMFQNYHLMKJFBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.989064
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): -0.22763102
• LogD (pH = 7.4): 0.45828357
• Log P: 2.9924676
• 摩尔折射率: 102.4709 cm^3
• 极化性: 40.545876 Å^3
• 极化表面积: 56.92 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: 3
• Log P: 2.91
• LOG S: -4.16
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4