(2R)-3-phenyl-N-(pyridin-3-ylmethyl)-2-{[(1r,4r)-4-(propan-2-yl)cyclohexyl]formamido}propanamide

• ChemBase编号: 226042
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: C(=O)(N[C@@H](C(=O)NCc1cnccc1)Cc1ccccc1)[C@@H]1CC[C@H](CC1)C(C)C
• Canonical SMILES: CC([C@@H]1CC[C@H](CC1)C(=O)N[C@@H](C(=O)NCc1cccnc1)Cc1ccccc1)C
• InChI: InChI=1S/C25H33N3O2/c1-18(2)21-10-12-22(13-11-21)24(29)28-23(15-19-7-4-3-5-8-19)25(30)27-17-20-9-6-14-26-16-20/h3-9,14,16,18,21-23H,10-13,15,17H2,1-2H3,(H,27,30)(H,28,29)/t21-,22-,23-/m1/s1
• InChIKey: IZDINJZJGVNKAW-DNVJHFABSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3-phenyl-N-(pyridin-3-ylmethyl)-2-{[(1r,4r)-4-(propan-2-yl)cyclohexyl]formamido}propanamide
• IUPAC传统名: (2R)-3-phenyl-N-(pyridin-3-ylmethyl)-2-{[(1r,4r)-4-isopropylcyclohexyl]formamido}propanamide

登记号

• PubChem SID: 164281952
• PubChem CID: 71692026

理论计算性质

• Acid pKa: 12.738737
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.879566
• LogD (pH = 7.4): 3.9510894
• Log P: 3.9521048
• 摩尔折射率: 118.6351 cm^3
• 极化性: 46.494892 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds