3-[(3,7-dimethyl-1H-indol-2-yl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecane

• ChemBase编号: 739770
• 分子式: C22H33N3
• 平均质量: 339.51752
• 单一同位素质量: 339.26744807
• SMILES: c1([nH]c2c(c1C)cccc2C)CN1CCC2(CC1)CCN(CCC2)C
• Canonical SMILES: CN1CCCC2(CC1)CCN(CC2)Cc1[nH]c2c(c1C)cccc2C
• InChI: InChI=1S/C22H33N3/c1-17-6-4-7-19-18(2)20(23-21(17)19)16-25-14-10-22(11-15-25)8-5-12-24(3)13-9-22/h4,6-7,23H,5,8-16H2,1-3H3
• InChIKey: QYYQKDNMTBKRKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,7-dimethyl-1H-indol-2-yl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecane
• IUPAC传统名: 3-[(3,7-dimethyl-1H-indol-2-yl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecane
• 别名: 3-[(3,7-dimethyl-1H-indol-2-yl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• Acid pKa: 17.091959
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.953635
• LogD (pH = 7.4): 0.621309
• Log P: 4.0853534
• 摩尔折射率: 107.9387 cm^3
• 极化性: 42.8676 Å^3
• 极化表面积: 22.27 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: 2
• 质子供体: 1
• Log P: 4.18
• LOG S: -4.24
• 极化表面积: 22.27 Å^2
• 可自由旋转的化学键: 2