1-{2,7-diazaspiro[4.5]decan-7-yl}-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 693615
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CC2(CNCC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CNCC2)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C21H29N3O/c1-14-5-6-15(2)20-19(14)17(16(3)23-20)11-18(25)24-10-4-7-21(13-24)8-9-22-12-21/h5-6,22-23H,4,7-13H2,1-3H3
• InChIKey: NRGGSLZGBCMNGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,7-diazaspiro[4.5]decan-7-yl}-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-{2,7-diazaspiro[4.5]decan-7-yl}-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 7-[(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 16.964773
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.49848622
• LogD (pH = 7.4): -0.35178065
• Log P: 2.7413042
• 摩尔折射率: 102.7867 cm^3
• 极化性: 40.54807 Å^3
• 极化表面积: 48.13 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: 2
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.32
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 2