(2R)-2-amino-N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-4-methylpentanamide

• ChemBase编号: 833213
• 分子式: C18H27FN2O2
• 平均质量: 322.4175832
• 单一同位素质量: 322.20565633
• SMILES: C(=O)(NCC1(c2cc(F)ccc2)CCOCC1)[C@@H](CC(C)C)N
• Canonical SMILES: CC(C[C@H](C(=O)NCC1(CCOCC1)c1cccc(c1)F)N)C
• InChI: InChI=1S/C18H27FN2O2/c1-13(2)10-16(20)17(22)21-12-18(6-8-23-9-7-18)14-4-3-5-15(19)11-14/h3-5,11,13,16H,6-10,12,20H2,1-2H3,(H,21,22)/t16-/m1/s1
• InChIKey: LJFZCHOZLGTFIV-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-4-methylpentanamide
• IUPAC传统名: (2R)-2-amino-N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-4-methylpentanamide
• 别名: N~1~-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-D-leucinamide

理论计算性质

JChem

• Acid pKa: 14.98167
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5109052
• LogD (pH = 7.4): 1.1017807
• Log P: 2.1684258
• 摩尔折射率: 88.8928 cm^3
• 极化性: 34.78112 Å^3
• 极化表面积: 64.35 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: 3
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.42
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 6