2-{9-[(3-methylthiophen-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}propanoic acid

• ChemBase编号: 351502
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(ccs1)C)CC2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1CC2(CCN(CC2)Cc2sccc2C)CCC1=O)C
• InChI: InChI=1S/C18H26N2O3S/c1-13-4-10-24-15(13)11-19-8-6-18(7-9-19)5-3-16(21)20(12-18)14(2)17(22)23/h4,10,14H,3,5-9,11-12H2,1-2H3,(H,22,23)
• InChIKey: PBAHNGBNYRFJPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{9-[(3-methylthiophen-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}propanoic acid
• IUPAC传统名: 2-{9-[(3-methylthiophen-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}propanoic acid
• 别名: 2-{9-[(3-methyl-2-thienyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undec-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.703627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4639339
• LogD (pH = 7.4): -0.46169937
• Log P: -0.45973822
• 摩尔折射率: 94.2724 cm^3
• 极化性: 36.498257 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.52
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4