8-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 403476
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(C(=O)N2CCC3(CC(NC3)C(=O)O)CC2)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N1CCC2(CC1)CNC(C2)C(=O)O
• InChI: InChI=1S/C20H26N2O4/c1-26-17-10-14-4-2-3-13(14)9-15(17)18(23)22-7-5-20(6-8-22)11-16(19(24)25)21-12-20/h9-10,16,21H,2-8,11-12H2,1H3,(H,24,25)
• InChIKey: TXBWIPDQOCHEMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3966914
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.65149283
• LogD (pH = 7.4): -0.6515494
• Log P: -0.6514757
• 摩尔折射率: 97.745 cm^3
• 极化性: 37.501755 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 1.3
• LOG S: -4.99
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3