(3R,4S)-4-cyclopropyl-1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 788431
• 分子式: C15H23N3OS
• 平均质量: 293.42762
• 单一同位素质量: 293.15618337
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C15H23N3OS/c1-8(2)14-17-9(3)13(20-14)15(19)18-6-11(10-4-5-10)12(16)7-18/h8,10-12H,4-7,16H2,1-3H3/t11-,12+/m1/s1
• InChIKey: YQAHNVRRPIVVPE-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5201966
• LogD (pH = 7.4): -0.5156329
• Log P: 1.458831
• 摩尔折射率: 80.4361 cm^3
• 极化性: 31.129911 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.74
• LOG S: -1.97
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 3