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

• ChemBase编号: 492462
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(c1c(nccn1)N(C)C)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)c1nccnc1N(C)C)C1CC1
• InChI: InChI=1S/C19H27N5O3/c1-22(2)15-16(21-8-7-20-15)23-9-5-19(6-10-23)11-14(18(26)27)24(12-19)17(25)13-3-4-13/h7-8,13-14H,3-6,9-12H2,1-2H3,(H,26,27)
• InChIKey: GCZORIYIVQRNMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -0.47827384
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.9946079
• LogD (pH = 7.4): -2.3541842
• Log P: 0.74956506
• 摩尔折射率: 101.6643 cm^3
• 极化性: 38.03905 Å^3
• 极化表面积: 89.87 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: 1
• Log P: 0.8
• LOG S: -2.61
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4