2-(3-ethyl-1H-indole-2-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 657617
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)N1CC2(C(=O)N(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1[nH]c2c(c1CC)cccc2
• InChI: InChI=1S/C22H29N3O3/c1-3-16-17-7-4-5-8-18(17)23-19(16)20(26)25-12-10-22(15-25)9-6-11-24(21(22)27)13-14-28-2/h4-5,7-8,23H,3,6,9-15H2,1-2H3
• InChIKey: KLCMTSGDFQBONL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-ethyl-1H-indole-2-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3-ethyl-1H-indole-2-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3-ethyl-1H-indol-2-yl)carbonyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.402473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1529245
• LogD (pH = 7.4): 2.1529245
• Log P: 2.152925
• 摩尔折射率: 109.1924 cm^3
• 极化性: 42.67397 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.9
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 5