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

• ChemBase编号: 732246
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C1(=O)OC2(CCN(C(=O)CCc3c[nH]c4c3cccc4)CCC2)CN1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H23N3O3/c23-17(7-6-14-12-20-16-5-2-1-4-15(14)16)22-10-3-8-19(9-11-22)13-21-18(24)25-19/h1-2,4-5,12,20H,3,6-11,13H2,(H,21,24)
• InChIKey: QIAUBAVKUOPNSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.221438
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7136561
• LogD (pH = 7.4): 1.7136557
• Log P: 1.7136563
• 摩尔折射率: 93.6831 cm^3
• 极化性: 37.43461 Å^3
• 极化表面积: 74.43 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: 2
• Log P: 2.27
• LOG S: -3.63
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 3