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

• ChemBase编号: 417289
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C21H28N2O3/c1-14-6-7-17-16(13-14)15(2)19(22-17)20(24)23-10-8-21(9-11-23)18(25-3)5-4-12-26-21/h6-7,13,18,22H,4-5,8-12H2,1-3H3
• InChIKey: YPDGPCIWPYYUAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.748475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6203878
• LogD (pH = 7.4): 2.6203878
• Log P: 2.620388
• 摩尔折射率: 102.596 cm^3
• 极化性: 40.23953 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: 1.78
• LOG S: -3.32
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 2