1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-(2-methyl-1H-indol-1-yl)propan-1-one

• ChemBase编号: 342316
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C21H28N2O3/c1-16-15-17-5-2-3-6-18(17)23(16)11-8-20(25)22-12-9-21(10-13-22)19(24)7-4-14-26-21/h2-3,5-6,15,19,24H,4,7-14H2,1H3
• InChIKey: AQHYONMVEFIGOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-(2-methyl-1H-indol-1-yl)propan-1-one
• IUPAC传统名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-(2-methylindol-1-yl)propan-1-one
• 别名: 9-[3-(2-methyl-1H-indol-1-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986242
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.511068
• LogD (pH = 7.4): 1.511068
• Log P: 1.5110681
• 摩尔折射率: 101.4591 cm^3
• 极化性: 40.45363 Å^3
• 极化表面积: 54.7 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: 2.84
• LOG S: -4.22
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 3