2-ethyl-9-[(1-methyl-1H-indol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 455086
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(n(c2c(c1)cccc2)C)CN1CCC2(CN(C(=O)CC2)CC)CC1
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2cc3c(n2C)cccc3)CCC1=O
• InChI: InChI=1S/C21H29N3O/c1-3-24-16-21(9-8-20(24)25)10-12-23(13-11-21)15-18-14-17-6-4-5-7-19(17)22(18)2/h4-7,14H,3,8-13,15-16H2,1-2H3
• InChIKey: DKPBLBVVBLUBSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[(1-methyl-1H-indol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[(1-methylindol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[(1-methyl-1H-indol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.74696803
• LogD (pH = 7.4): 0.8917732
• Log P: 2.398433
• 摩尔折射率: 102.3721 cm^3
• 极化性: 40.706875 Å^3
• 极化表面积: 28.48 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: 2
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.07
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3