(1R,3S)-N3-ethyl-1,2,2-trimethyl-N1-[(5-methylpyrazin-2-yl)methyl]cyclopentane-1,3-dicarboxamide

• ChemBase编号: 588953
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: [C@]1(C([C@@H](C(=O)NCC)CC1)(C)C)(C(=O)NCc1ncc(nc1)C)C
• Canonical SMILES: CCNC(=O)[C@H]1CC[C@@](C1(C)C)(C)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C18H28N4O2/c1-6-19-15(23)14-7-8-18(5,17(14,3)4)16(24)22-11-13-10-20-12(2)9-21-13/h9-10,14H,6-8,11H2,1-5H3,(H,19,23)(H,22,24)/t14-,18+/m1/s1
• InChIKey: NBGXQZWZPZJDTA-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-N3-ethyl-1,2,2-trimethyl-N1-[(5-methylpyrazin-2-yl)methyl]cyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1R,3S)-N3-ethyl-1,2,2-trimethyl-N1-[(5-methylpyrazin-2-yl)methyl]cyclopentane-1,3-dicarboxamide
• 别名: (1R*,3S*)-N~3~-ethyl-1,2,2-trimethyl-N~1~-[(5-methylpyrazin-2-yl)methyl]cyclopentane-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.942572
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.50364196
• LogD (pH = 7.4): 0.50365776
• Log P: 0.50365806
• 摩尔折射率: 91.564 cm^3
• 极化性: 35.935905 Å^3
• 极化表面积: 83.98 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: 1.14
• LOG S: -2.6
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5