2-[(3,5-dimethyl-1H-indol-2-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 654493
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)CN1CC2(CN(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1)CCN(C2)Cc1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C22H33N3O/c1-17-5-6-20-19(13-17)18(2)21(23-20)14-25-10-8-22(16-25)7-4-9-24(15-22)11-12-26-3/h5-6,13,23H,4,7-12,14-16H2,1-3H3
• InChIKey: CEHWANYPFMSEEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-dimethyl-1H-indol-2-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-[(3,5-dimethyl-1H-indol-2-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane
• 别名: 2-[(3,5-dimethyl-1H-indol-2-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 16.997442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9585551
• LogD (pH = 7.4): 0.72378397
• Log P: 3.4610553
• 摩尔折射率: 109.4722 cm^3
• 极化性: 43.507908 Å^3
• 极化表面积: 31.5 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: 4.03
• LOG S: -2.94
• 极化表面积: 31.5 Å^2
• 可自由旋转的化学键: 4