3-[(1-ethyl-1H-indol-4-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 612318
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: C12(C(=O)NCCCN1C)CCN(Cc1c3ccn(c3ccc1)CC)CC2
• Canonical SMILES: CCn1ccc2c1cccc2CN1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C21H30N4O/c1-3-25-13-8-18-17(6-4-7-19(18)25)16-24-14-9-21(10-15-24)20(26)22-11-5-12-23(21)2/h4,6-8,13H,3,5,9-12,14-16H2,1-2H3,(H,22,26)
• InChIKey: QPGLIECROJZYST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-ethyl-1H-indol-4-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-[(1-ethylindol-4-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-[(1-ethyl-1H-indol-4-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.420496
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.801775
• LogD (pH = 7.4): -0.4543258
• Log P: 1.6319934
• 摩尔折射率: 106.5233 cm^3
• 极化性: 42.227287 Å^3
• 极化表面积: 40.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.56
• 极化表面积: 40.51 Å^2
• 可自由旋转的化学键: 3