2-[(3S,4R)-3-cyclopropyl-4-[2-(ethylamino)-4-methyl-1,3-thiazole-5-amido]pyrrolidin-1-yl]acetic acid

• ChemBase编号: 677774
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: c1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CC(=O)O)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1sc(c(n1)C)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)CC(=O)O
• InChI: InChI=1S/C16H24N4O3S/c1-3-17-16-18-9(2)14(24-16)15(23)19-12-7-20(8-13(21)22)6-11(12)10-4-5-10/h10-12H,3-8H2,1-2H3,(H,17,18)(H,19,23)(H,21,22)/t11-,12+/m1/s1
• InChIKey: SHJFDUHHPPROHU-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-cyclopropyl-4-[2-(ethylamino)-4-methyl-1,3-thiazole-5-amido]pyrrolidin-1-yl]acetic acid
• IUPAC传统名: [(3S,4R)-3-cyclopropyl-4-[2-(ethylamino)-4-methyl-1,3-thiazole-5-amido]pyrrolidin-1-yl]acetic acid
• 别名: [(3S*,4R*)-3-cyclopropyl-4-({[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}amino)-1-pyrrolidinyl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.8473878
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0506973
• LogD (pH = 7.4): -2.0659873
• Log P: -2.0509233
• 摩尔折射率: 92.4669 cm^3
• 极化性: 34.789963 Å^3
• 极化表面积: 94.56 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: 5
• 质子供体: 3
• Log P: 0.84
• LOG S: -4.56
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 7