3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[(1R,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]propanamide

• ChemBase编号: 344589
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N[C@H]1[C@@H]([C@@H]2C([C@@H](C2)C1)(C)C)C
• Canonical SMILES: O=C(N[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H29N3O2/c1-11-8-12(2)22(18(24)20-11)7-6-17(23)21-16-10-14-9-15(13(16)3)19(14,4)5/h8,13-16H,6-7,9-10H2,1-5H3,(H,21,23)/t13-,14+,15-,16-/m1/s1
• InChIKey: WIHLIKJBUYPQAI-QKPAOTATSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[(1R,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(1R,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[(1R,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.814126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5841995
• LogD (pH = 7.4): 1.5842001
• Log P: 1.5842001
• 摩尔折射率: 94.9775 cm^3
• 极化性: 36.4428 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.95
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4