N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 681253
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: C1(C2(OC(=O)C1)CCCC2)C(=O)NCCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C20H26N2O3/c23-18-14-16(20(25-18)9-3-4-10-20)19(24)21-11-5-12-22-13-8-15-6-1-2-7-17(15)22/h1-2,6-7,16H,3-5,8-14H2,(H,21,24)
• InChIKey: IEIDUTFWFXQEQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: N-[3-(2,3-dihydroindol-1-yl)propyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.757221
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1753259
• LogD (pH = 7.4): 2.232244
• Log P: 2.2330203
• 摩尔折射率: 96.1083 cm^3
• 极化性: 36.965263 Å^3
• 极化表面积: 58.64 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: 1.61
• LOG S: -3.07
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5