(2R)-2-amino-4-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pentanamide

• ChemBase编号: 647184
• 分子式: C17H33N3O2
• 平均质量: 311.46282
• 单一同位素质量: 311.25727731
• SMILES: N1(C2(CNC(=O)[C@@H](CC(C)C)N)CCCCC2)CCOCC1
• Canonical SMILES: CC(C[C@H](C(=O)NCC1(CCCCC1)N1CCOCC1)N)C
• InChI: InChI=1S/C17H33N3O2/c1-14(2)12-15(18)16(21)19-13-17(6-4-3-5-7-17)20-8-10-22-11-9-20/h14-15H,3-13,18H2,1-2H3,(H,19,21)/t15-/m1/s1
• InChIKey: IZUZOOVNXAOFCS-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-4-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pentanamide
• IUPAC传统名: (2R)-2-amino-4-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pentanamide
• 别名: N~1~-[(1-morpholin-4-ylcyclohexyl)methyl]-D-leucinamide

理论计算性质

JChem

• Acid pKa: 15.861621
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8662164
• LogD (pH = 7.4): 0.2930791
• Log P: 1.6153156
• 摩尔折射率: 88.8872 cm^3
• 极化性: 35.535538 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.68
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6