4-[(2,3-dimethyl-1H-indol-7-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 779225
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C21H30N4O/c1-15-16(2)23-20-17(5-4-6-18(15)20)13-25-12-11-24(3)21(14-25)8-7-19(26)22-10-9-21/h4-6,23H,7-14H2,1-3H3,(H,22,26)
• InChIKey: LPYWKBBXQZOTEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-dimethyl-1H-indol-7-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(2,3-dimethyl-1H-indol-7-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(2,3-dimethyl-1H-indol-7-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.817533
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4954184
• LogD (pH = 7.4): -0.115586706
• Log P: 1.8658681
• 摩尔折射率: 106.6423 cm^3
• 极化性: 42.148857 Å^3
• 极化表面积: 51.37 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: 2
• Log P: 1.07
• LOG S: -2.7
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 2