(1R,2R,4R)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 400465
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(N2CCCC2)cc(ncn1)CCNC(=O)[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)NCCc1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C18H24N4O/c23-18(16-10-13-3-4-14(16)9-13)19-6-5-15-11-17(21-12-20-15)22-7-1-2-8-22/h3-4,11-14,16H,1-2,5-10H2,(H,19,23)/t13-,14+,16-/m1/s1
• InChIKey: IRDKGIFYYAHCAP-IJEWVQPXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-{2-[6-(1-pyrrolidinyl)-4-pyrimidinyl]ethyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.406218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.773513
• LogD (pH = 7.4): 1.8375756
• Log P: 1.8384582
• 摩尔折射率: 92.1126 cm^3
• 极化性: 34.23517 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.48
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5