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

• ChemBase编号: 435375
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)Cc1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C22H32N4O/c1-16-17(2)23-21-18(6-5-7-19(16)21)14-26-13-12-25(4)22(15-26)9-8-20(27)24(3)11-10-22/h5-7,23H,8-15H2,1-4H3
• InChIKey: UWTFPVXLJWAXSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.269539
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.23047
• LogD (pH = 7.4): 0.2269143
• Log P: 2.0895443
• 摩尔折射率: 111.539 cm^3
• 极化性: 43.994797 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: 2.12
• LOG S: -3.7
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 2