8-[(1-ethyl-1H-indol-4-yl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 695214
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c3ccn(c3ccc1)CC)CCC2)CCO
• Canonical SMILES: OCCN1CC2(CCCN(C2)Cc2cccc3c2ccn3CC)CCC1=O
• InChI: InChI=1S/C22H31N3O2/c1-2-24-12-8-19-18(5-3-6-20(19)24)15-23-11-4-9-22(16-23)10-7-21(27)25(17-22)13-14-26/h3,5-6,8,12,26H,2,4,7,9-11,13-17H2,1H3
• InChIKey: QXXHVPMACBOWLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-ethyl-1H-indol-4-yl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(1-ethylindol-4-yl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(1-ethyl-1H-indol-4-yl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4132848
• LogD (pH = 7.4): -0.053410385
• Log P: 1.9442374
• 摩尔折射率: 108.6329 cm^3
• 极化性: 43.141304 Å^3
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.87
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 5