1-(1-aminocyclopropanecarbonyl)-4-(2,3-dihydro-1H-inden-5-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 373522
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: C1(C(=O)N2CCC(C(=O)O)(Oc3cc4c(cc3)CCC4)CC2)(CC1)N
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)C1(N)CC1)Oc1ccc2c(c1)CCC2
• InChI: InChI=1S/C19H24N2O4/c20-18(6-7-18)16(22)21-10-8-19(9-11-21,17(23)24)25-15-5-4-13-2-1-3-14(13)12-15/h4-5,12H,1-3,6-11,20H2,(H,23,24)
• InChIKey: XUEYXUBNFLUOLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-aminocyclopropanecarbonyl)-4-(2,3-dihydro-1H-inden-5-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1-aminocyclopropanecarbonyl)-4-(2,3-dihydro-1H-inden-5-yloxy)piperidine-4-carboxylic acid
• 别名: 1-[(1-aminocyclopropyl)carbonyl]-4-(2,3-dihydro-1H-inden-5-yloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5662727
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7132113
• LogD (pH = 7.4): -0.76040095
• Log P: -0.7118717
• 摩尔折射率: 91.8598 cm^3
• 极化性: 35.877483 Å^3
• 极化表面积: 92.86 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: 5
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.09
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 4