8-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 692483
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1cc3c(cc1OC)CCC3)CC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C21H26N2O5/c1-22-18(24)12-16(20(26)27)21(22)6-8-23(9-7-21)19(25)15-10-13-4-3-5-14(13)11-17(15)28-2/h10-11,16H,3-9,12H2,1-2H3,(H,26,27)
• InChIKey: FDMSWDWMRTYZJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.790263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8072348
• LogD (pH = 7.4): -2.3624556
• Log P: 0.9043766
• 摩尔折射率: 102.8673 cm^3
• 极化性: 39.069836 Å^3
• 极化表面积: 87.15 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: 1
• Log P: 1.4
• LOG S: -3.21
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3