2-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}pyrrolidin-3-yl)benzoic acid

• ChemBase编号: 325311
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(N2CC(c3c(C(=O)O)cccc3)CC2)c2c(ncn1)CCC2
• Canonical SMILES: OC(=O)c1ccccc1C1CCN(C1)c1ncnc2c1CCC2
• InChI: InChI=1S/C18H19N3O2/c22-18(23)14-5-2-1-4-13(14)12-8-9-21(10-12)17-15-6-3-7-16(15)19-11-20-17/h1-2,4-5,11-12H,3,6-10H2,(H,22,23)
• InChIKey: DCZSLHCIDNOQDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}pyrrolidin-3-yl)benzoic acid
• IUPAC传统名: 2-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}pyrrolidin-3-yl)benzoic acid
• 别名: 2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-pyrrolidinyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0222626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4839808
• LogD (pH = 7.4): 0.10460423
• Log P: 1.6305631
• 摩尔折射率: 89.2856 cm^3
• 极化性: 32.79854 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.99
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3