1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 623994
• 分子式: C13H19N3OS
• 平均质量: 265.37446
• 单一同位素质量: 265.12488324
• SMILES: N1(C(=O)Cc2nc(sc2)C)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Cc1scc(n1)CC(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C13H19N3OS/c1-8-15-10(7-18-8)4-13(17)16-5-11(9-2-3-9)12(14)6-16/h7,9,11-12H,2-6,14H2,1H3/t11-,12+/m1/s1
• InChIKey: BROFWWXBKIBZAS-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6628592
• LogD (pH = 7.4): -1.6573066
• Log P: 0.31751493
• 摩尔折射率: 70.5385 cm^3
• 极化性: 27.731602 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: 0.4
• LOG S: -1.48
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 3