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

• ChemBase编号: 409637
• 分子式: C19H21F2N3O4
• 平均质量: 393.3845464
• 单一同位素质量: 393.15001261
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(C(=O)c1ncc(cc1F)F)CC2
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C19H21F2N3O4/c20-12-7-13(21)15(22-9-12)17(26)23-5-3-19(4-6-23)8-14(18(27)28)24(10-19)16(25)11-1-2-11/h7,9,11,14H,1-6,8,10H2,(H,27,28)
• InChIKey: MXVRTRBCIJRCEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3963602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2777812
• LogD (pH = 7.4): -2.5905213
• Log P: 0.813325
• 摩尔折射率: 93.2696 cm^3
• 极化性: 35.37478 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: -0.95
• LOG S: -2.57
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3