7-[3-(1H-indol-3-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 861667
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)CCc1c[nH]c3c1cccc3)CC2)C
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H21N3O3/c1-20-11-18(24-17(20)23)8-9-21(12-18)16(22)7-6-13-10-19-15-5-3-2-4-14(13)15/h2-5,10,19H,6-9,11-12H2,1H3
• InChIKey: KTXFMLMSLRLKIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(1H-indol-3-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[3-(1H-indol-3-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[3-(1H-indol-3-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3600098
• LogD (pH = 7.4): 1.3600099
• Log P: 1.3600099
• 摩尔折射率: 89.0698 cm^3
• 极化性: 35.593655 Å^3
• 极化表面积: 65.64 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: 1
• Log P: 1.39
• LOG S: -2.77
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3