8-(3-carbamoylpyridin-2-yl)-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 356269
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(c1c(C(=O)N)cccn1)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)c1ncccc1C(=O)N)C1CC1
• InChI: InChI=1S/C19H24N4O4/c20-15(24)13-2-1-7-21-16(13)22-8-5-19(6-9-22)10-14(18(26)27)23(11-19)17(25)12-3-4-12/h1-2,7,12,14H,3-6,8-11H2,(H2,20,24)(H,26,27)
• InChIKey: KEAPQXSIECCLOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-carbamoylpyridin-2-yl)-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(3-carbamoylpyridin-2-yl)-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[3-(aminocarbonyl)-2-pyridinyl]-2-(cyclopropylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4849
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4948263
• LogD (pH = 7.4): -2.886323
• Log P: -1.0350561
• 摩尔折射率: 98.1575 cm^3
• 极化性: 36.975914 Å^3
• 极化表面积: 116.83 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: -0.46
• LOG S: -2.83
• 极化表面积: 116.83 Å^2
• 可自由旋转的化学键: 4