4-(3-ethyl-1H-indole-2-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 572657
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N1CCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C21H30N4O/c1-4-16-17-7-5-6-8-18(17)22-19(16)20(26)25-14-13-24(3)21(15-25)9-11-23(2)12-10-21/h5-8,22H,4,9-15H2,1-3H3
• InChIKey: RAWAXFHQZQSLTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethyl-1H-indole-2-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 4-(3-ethyl-1H-indole-2-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 4-[(3-ethyl-1H-indol-2-yl)carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 13.399649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7848667
• LogD (pH = 7.4): 0.44443986
• Log P: 2.0456858
• 摩尔折射率: 106.9268 cm^3
• 极化性: 42.018417 Å^3
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.37
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 2