(3R,4S)-4-cyclopropyl-1-{[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)thiophen-3-yl]sulfonyl}pyrrolidin-3-amine

• ChemBase编号: 617108
• 分子式: C16H21N3O3S2
• 平均质量: 367.48624
• 单一同位素质量: 367.10243355
• SMILES: S(=O)(=O)(c1cc(c2onc(c2)C)sc1C)N1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Cc1noc(c1)c1sc(c(c1)S(=O)(=O)N1C[C@@H]([C@H](C1)N)C1CC1)C
• InChI: InChI=1S/C16H21N3O3S2/c1-9-5-14(22-18-9)15-6-16(10(2)23-15)24(20,21)19-7-12(11-3-4-11)13(17)8-19/h5-6,11-13H,3-4,7-8,17H2,1-2H3/t12-,13+/m1/s1
• InChIKey: VGKOUVAEIZAYND-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-{[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)thiophen-3-yl]sulfonyl}pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)thiophen-3-ylsulfonyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-{[2-methyl-5-(3-methylisoxazol-5-yl)-3-thienyl]sulfonyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5643668
• LogD (pH = 7.4): -0.5375017
• Log P: 1.4111831
• 摩尔折射率: 93.2829 cm^3
• 极化性: 37.7478 Å^3
• 极化表面积: 89.43 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: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.72
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 3