4-[(3,5-dimethyl-1H-indol-2-yl)methyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 390728
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)Cc1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C23H34N4O/c1-5-27-11-10-23(9-8-22(27)28)16-26(13-12-25(23)4)15-21-18(3)19-14-17(2)6-7-20(19)24-21/h6-7,14,24H,5,8-13,15-16H2,1-4H3
• InChIKey: WCNCUKHRBASGJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-indol-2-yl)methyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(3,5-dimethyl-1H-indol-2-yl)methyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(3,5-dimethyl-1H-indol-2-yl)methyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 16.997404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5054159
• LogD (pH = 7.4): 1.1078361
• Log P: 2.6802135
• 摩尔折射率: 116.0566 cm^3
• 极化性: 45.842335 Å^3
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.25
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 3