(2S,4S)-4-amino-N-ethyl-1-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 678544
• 分子式: C14H22N4O2S
• 平均质量: 310.41508
• 单一同位素质量: 310.14634696
• SMILES: N1(C(=O)c2nc(cs2)C(C)C)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1scc(n1)C(C)C)N
• InChI: InChI=1S/C14H22N4O2S/c1-4-16-12(19)11-5-9(15)6-18(11)14(20)13-17-10(7-21-13)8(2)3/h7-9,11H,4-6,15H2,1-3H3,(H,16,19)/t9-,11-/m0/s1
• InChIKey: MKCTVDKKEFSKQK-ONGXEEELSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-(4-isopropyl-1,3-thiazole-2-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-ethyl-1-[(4-isopropyl-1,3-thiazol-2-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.959547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6424656
• LogD (pH = 7.4): -1.4403702
• Log P: 0.29716727
• 摩尔折射率: 81.2221 cm^3
• 极化性: 31.358274 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.44
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4