N-[3-({[(1S)-1-carbamoyl-3-methylbutyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide

• ChemBase编号: 661769
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C(=O)(N[C@H](C(=O)N)CC(C)C)Nc1cc(NC(=O)C2CCCC2)ccc1
• Canonical SMILES: CC(C[C@@H](C(=O)N)NC(=O)Nc1cccc(c1)NC(=O)C1CCCC1)C
• InChI: InChI=1S/C19H28N4O3/c1-12(2)10-16(17(20)24)23-19(26)22-15-9-5-8-14(11-15)21-18(25)13-6-3-4-7-13/h5,8-9,11-13,16H,3-4,6-7,10H2,1-2H3,(H2,20,24)(H,21,25)(H2,22,23,26)/t16-/m0/s1
• InChIKey: UCUPVYNMMIRWOL-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[(1S)-1-carbamoyl-3-methylbutyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[3-({[(1S)-1-carbamoyl-3-methylbutyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• 别名: N~2~-[({3-[(cyclopentylcarbonyl)amino]phenyl}amino)carbonyl]-L-leucinamide

理论计算性质

JChem

• Acid pKa: 13.103848
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.5016458
• LogD (pH = 7.4): 2.5016448
• Log P: 2.5016458
• 摩尔折射率: 102.0329 cm^3
• 极化性: 38.295223 Å^3
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 2.46
• LOG S: -3.93
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 7