2-cyclopropanecarbonyl-8-{furo[3,2-c]pyridin-4-yl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 834672
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(c1c3c(occ3)ccn1)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)c1nccc2c1cco2)C1CC1
• InChI: InChI=1S/C20H23N3O4/c24-18(13-1-2-13)23-12-20(11-15(23)19(25)26)5-8-22(9-6-20)17-14-4-10-27-16(14)3-7-21-17/h3-4,7,10,13,15H,1-2,5-6,8-9,11-12H2,(H,25,26)
• InChIKey: FSVSPZWPZGVHLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-8-{furo[3,2-c]pyridin-4-yl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-cyclopropanecarbonyl-8-{furo[3,2-c]pyridin-4-yl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(cyclopropylcarbonyl)-8-furo[3,2-c]pyridin-4-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.722528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.037952088
• LogD (pH = 7.4): -1.4516233
• Log P: 0.16316238
• 摩尔折射率: 97.9202 cm^3
• 极化性: 38.44925 Å^3
• 极化表面积: 86.88 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: 1.02
• LOG S: -2.76
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3