9-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 605997
• 分子式: C20H27NO4
• 平均质量: 345.43268
• 单一同位素质量: 345.19400835
• SMILES: c1(C(=O)N2CCC3(CC2)OCCCC3O)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C20H27NO4/c1-24-17-13-15-5-2-4-14(15)12-16(17)19(23)21-9-7-20(8-10-21)18(22)6-3-11-25-20/h12-13,18,22H,2-11H2,1H3
• InChIKey: JRMWQJPBSHQTBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7816697
• LogD (pH = 7.4): 1.7816697
• Log P: 1.7816699
• 摩尔折射率: 96.1428 cm^3
• 极化性: 36.76397 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.44
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2