4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-5-carboxylic acid

• ChemBase编号: 753858
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: N1(c2c(C(=O)O)cncn2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: OC(=O)c1cncnc1N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C16H22N4O2/c21-16(22)14-5-17-10-18-15(14)20-8-12-3-4-13(9-20)19(7-12)6-11-1-2-11/h5,10-13H,1-4,6-9H2,(H,21,22)/t12-,13-/m1/s1
• InChIKey: LPEIDXLMEKYCBS-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-5-carboxylic acid
• 别名: 4-[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.2393706
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2444139
• LogD (pH = 7.4): -1.1272385
• Log P: -1.1270086
• 摩尔折射率: 84.5341 cm^3
• 极化性: 31.626604 Å^3
• 极化表面积: 69.56 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: 1.71
• LOG S: -2.87
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4