4-oxo-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 434482
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NC[C@@H]1[C@@H]2C3(CC3)[C@H](C=C2)C1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C19H19N3O2/c23-17(14-11-20-16-3-1-2-8-22(16)18(14)24)21-10-12-9-13-4-5-15(12)19(13)6-7-19/h1-5,8,11-13,15H,6-7,9-10H2,(H,21,23)/t12-,13-,15-/m1/s1
• InChIKey: JBGZAYMGBKYSTR-UMVBOHGHSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 4-oxo-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: 4-oxo-N-[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.150866
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0834877
• LogD (pH = 7.4): 1.0834883
• Log P: 1.0834883
• 摩尔折射率: 92.4994 cm^3
• 极化性: 34.26319 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.67
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 3