8-(5-phenylpentanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 686166
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CCCCc2ccccc2)CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)CCCCc1ccccc1
• InChI: InChI=1S/C20H28N2O3/c23-18(9-5-4-8-16-6-2-1-3-7-16)22-12-10-20(11-13-22)14-17(19(24)25)21-15-20/h1-3,6-7,17,21H,4-5,8-15H2,(H,24,25)
• InChIKey: RMAOOZMMXDISQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-phenylpentanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(5-phenylpentanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(5-phenylpentanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.738727
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18766163
• LogD (pH = 7.4): -0.18768457
• Log P: -0.18762122
• 摩尔折射率: 96.255 cm^3
• 极化性: 37.823307 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -5.73
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6