(2S,4S)-4-({[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}amino)-N-methyl-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 689271
• 分子式: C19H33N3O
• 平均质量: 319.48482
• 单一同位素质量: 319.26236269
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCC1=CC[C@@H]2C([C@H]1C2)(C)C)C(C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(C)C)NCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C19H33N3O/c1-12(2)22-11-15(9-17(22)18(23)20-5)21-10-13-6-7-14-8-16(13)19(14,3)4/h6,12,14-17,21H,7-11H2,1-5H3,(H,20,23)/t14-,15-,16-,17-/m0/s1
• InChIKey: CPUZSHHXWYYHJZ-QAETUUGQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-({[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}amino)-N-methyl-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-({[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}amino)-1-isopropyl-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-({[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}amino)-1-isopropyl-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.742686
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7662684
• LogD (pH = 7.4): -0.34547693
• Log P: 1.6934913
• 摩尔折射率: 95.231 cm^3
• 极化性: 37.566143 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 3.07
• LOG S: -1.65
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4