5-methoxy-9-(3,5,7-trimethyl-1H-indole-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 859205
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C22H30N2O3/c1-14-12-15(2)19-17(13-14)16(3)20(23-19)21(25)24-9-7-22(8-10-24)18(26-4)6-5-11-27-22/h12-13,18,23H,5-11H2,1-4H3
• InChIKey: OUIBQRJSZHZSIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-9-(3,5,7-trimethyl-1H-indole-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 5-methoxy-9-(3,5,7-trimethyl-1H-indole-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecane
• 别名: 5-methoxy-9-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]-1-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 14.05691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1338093
• LogD (pH = 7.4): 3.1338093
• Log P: 3.1338093
• 摩尔折射率: 107.6372 cm^3
• 极化性: 42.004574 Å^3
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.81
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 2