8-(5-chloropyridine-2-carbonyl)-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 575473
• 分子式: C19H22ClN3O4
• 平均质量: 391.84868
• 单一同位素质量: 391.12988388
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(C(=O)c1ncc(cc1)Cl)CC2
• Canonical SMILES: Clc1ccc(nc1)C(=O)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C19H22ClN3O4/c20-13-3-4-14(21-10-13)17(25)22-7-5-19(6-8-22)9-15(18(26)27)23(11-19)16(24)12-1-2-12/h3-4,10,12,15H,1-2,5-9,11H2,(H,26,27)
• InChIKey: OYTKUCPRSBXZFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-chloropyridine-2-carbonyl)-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(5-chloropyridine-2-carbonyl)-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(5-chloro-2-pyridinyl)carbonyl]-2-(cyclopropylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5210125
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8395657
• LogD (pH = 7.4): -2.2370586
• Log P: 1.1319658
• 摩尔折射率: 97.6416 cm^3
• 极化性: 37.767044 Å^3
• 极化表面积: 90.81 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: 0.2
• LOG S: -3.54
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3