8-[(1-ethyl-1H-indol-4-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 623586
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c3ccn(c3ccc1)CC)CCC2)C
• Canonical SMILES: CCn1ccc2c1cccc2CN1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C20H27N3O2/c1-3-23-12-8-17-16(6-4-7-18(17)23)14-22-11-5-9-20(10-13-22)15-21(2)19(24)25-20/h4,6-8,12H,3,5,9-11,13-15H2,1-2H3
• InChIKey: IFPCKGLKTQUEEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-ethyl-1H-indol-4-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[(1-ethylindol-4-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(1-ethyl-1H-indol-4-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.66743654
• LogD (pH = 7.4): 0.5544651
• Log P: 2.7364867
• 摩尔折射率: 99.2436 cm^3
• 极化性: 39.525826 Å^3
• 极化表面积: 37.71 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: 0
• Log P: 2.94
• LOG S: -3.19
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 3