(2R)-2-amino-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-methylpentanamide

• ChemBase编号: 579761
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: n1[nH]c2c(c1CNC(=O)[C@@H](CC(C)C)N)CCCCC2
• Canonical SMILES: CC(C[C@H](C(=O)NCc1n[nH]c2c1CCCCC2)N)C
• InChI: InChI=1S/C15H26N4O/c1-10(2)8-12(16)15(20)17-9-14-11-6-4-3-5-7-13(11)18-19-14/h10,12H,3-9,16H2,1-2H3,(H,17,20)(H,18,19)/t12-/m1/s1
• InChIKey: XQEYZSKVVADWSZ-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-methylpentanamide
• IUPAC传统名: (2R)-2-amino-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-methylpentanamide
• 别名: N~1~-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-D-leucinamide

理论计算性质

JChem

• Acid pKa: 13.885652
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.81605786
• LogD (pH = 7.4): 0.79686856
• Log P: 1.8631778
• 摩尔折射率: 80.7823 cm^3
• 极化性: 31.080051 Å^3
• 极化表面积: 83.8 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: 3
• Log P: 2.14
• LOG S: -3.06
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 5