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

• ChemBase编号: 225961
• 分子式: C25H38N2O3
• 平均质量: 414.58082
• 单一同位素质量: 414.28824309
• SMILES: C(=O)(N[C@@H](C(=O)NCC1CCOCC1)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)NCC1CCOCC1)Cc1ccccc1)C
• InChI: InChI=1S/C25H38N2O3/c1-18(2)21-8-10-22(11-9-21)24(28)27-23(16-19-6-4-3-5-7-19)25(29)26-17-20-12-14-30-15-13-20/h3-7,18,20-23H,8-17H2,1-2H3,(H,26,29)(H,27,28)/t21-,22-,23-/m1/s1
• InChIKey: QWWPPLKLWCLNKY-DNVJHFABSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281871
• PubChem CID: 71691958

理论计算性质

• Acid pKa: 12.987545
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8670905
• LogD (pH = 7.4): 3.86709
• Log P: 3.867091
• 摩尔折射率: 119.4729 cm^3
• 极化性: 46.968605 Å^3
• 极化表面积: 67.43 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