(1S,3R)-3-{[methyl(phenyl)carbamoyl]amino}-N-[(5-methylpyrazin-2-yl)methyl]cyclopentane-1-carboxamide

• ChemBase编号: 452569
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C(=O)(N(c1ccccc1)C)N[C@H]1C[C@@H](C(=O)NCc2ncc(nc2)C)CC1
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)NC(=O)N(c1ccccc1)C)NCc1cnc(cn1)C
• InChI: InChI=1S/C20H25N5O2/c1-14-11-22-17(12-21-14)13-23-19(26)15-8-9-16(10-15)24-20(27)25(2)18-6-4-3-5-7-18/h3-7,11-12,15-16H,8-10,13H2,1-2H3,(H,23,26)(H,24,27)/t15-,16+/m0/s1
• InChIKey: XVBZMEVLNICKMA-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-{[methyl(phenyl)carbamoyl]amino}-N-[(5-methylpyrazin-2-yl)methyl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-{[methyl(phenyl)carbamoyl]amino}-N-[(5-methylpyrazin-2-yl)methyl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-({[methyl(phenyl)amino]carbonyl}amino)-N-[(5-methyl-2-pyrazinyl)methyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.817277
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4612877
• LogD (pH = 7.4): 0.4613026
• Log P: 0.46130294
• 摩尔折射率: 101.3504 cm^3
• 极化性: 39.285843 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.35
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5