9-[(3,7-dimethyl-1H-indol-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 843669
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1([nH]c2c(c1C)cccc2C)CN1CCC2(C(=O)NCCN2C)CC1
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)Cc1[nH]c2c(c1C)cccc2C
• InChI: InChI=1S/C20H28N4O/c1-14-5-4-6-16-15(2)17(22-18(14)16)13-24-10-7-20(8-11-24)19(25)21-9-12-23(20)3/h4-6,22H,7-13H2,1-3H3,(H,21,25)
• InChIKey: QLKGTOIRJHJEHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3,7-dimethyl-1H-indol-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[(3,7-dimethyl-1H-indol-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(3,7-dimethyl-1H-indol-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.460166
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5926982
• LogD (pH = 7.4): 0.43122917
• Log P: 1.9383936
• 摩尔折射率: 101.9725 cm^3
• 极化性: 40.305798 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: 1.69
• LOG S: -3.13
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 2