(1S,3R)-N-[(5-methylpyrazin-2-yl)methyl]-3-[2-(thiophen-3-yl)acetamido]cyclopentane-1-carboxamide

• ChemBase编号: 340814
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: C(=O)([C@@H]1C[C@H](NC(=O)Cc2cscc2)CC1)NCc1ncc(nc1)C
• Canonical SMILES: O=C(Cc1cscc1)N[C@@H]1CC[C@@H](C1)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C18H22N4O2S/c1-12-8-20-16(9-19-12)10-21-18(24)14-2-3-15(7-14)22-17(23)6-13-4-5-25-11-13/h4-5,8-9,11,14-15H,2-3,6-7,10H2,1H3,(H,21,24)(H,22,23)/t14-,15+/m0/s1
• InChIKey: BYWNMYYJBLUWPS-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N-[(5-methylpyrazin-2-yl)methyl]-3-[2-(thiophen-3-yl)acetamido]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-N-[(5-methylpyrazin-2-yl)methyl]-3-[2-(thiophen-3-yl)acetamido]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-N-[(5-methyl-2-pyrazinyl)methyl]-3-[(3-thienylacetyl)amino]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.760356
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.30430442
• LogD (pH = 7.4): 0.3043193
• Log P: 0.30431968
• 摩尔折射率: 94.9304 cm^3
• 极化性: 36.838722 Å^3
• 极化表面积: 83.98 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: -0.61
• LOG S: -2.6
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6