2-cyclopropanecarbonyl-8-(4-methoxypyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 839986
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(c1nc(ccn1)OC)CC2
• Canonical SMILES: COc1ccnc(n1)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C18H24N4O4/c1-26-14-4-7-19-17(20-14)21-8-5-18(6-9-21)10-13(16(24)25)22(11-18)15(23)12-2-3-12/h4,7,12-13H,2-3,5-6,8-11H2,1H3,(H,24,25)
• InChIKey: JEJRTJJAMNWMFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-8-(4-methoxypyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-cyclopropanecarbonyl-8-(4-methoxypyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(cyclopropylcarbonyl)-8-(4-methoxy-2-pyrimidinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.351382
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6766397
• LogD (pH = 7.4): -2.0133119
• Log P: 0.1125201
• 摩尔折射率: 94.3095 cm^3
• 极化性: 35.77194 Å^3
• 极化表面积: 95.86 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: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.13
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 4