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

• ChemBase编号: 446552
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: S(=O)(=O)(N1C[C@H](C2CC2)[C@H](C1)N)c1oc(c2c(c(no2)C)C)cc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)c1ccc(o1)c1onc(c1C)C
• InChI: InChI=1S/C16H21N3O4S/c1-9-10(2)18-23-16(9)14-5-6-15(22-14)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: BODALWUTADSLSW-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-{[5-(dimethyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl}pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[5-(dimethyl-1,2-oxazol-5-yl)furan-2-ylsulfonyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-{[5-(3,4-dimethylisoxazol-5-yl)-2-furyl]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): -2.3244057
• LogD (pH = 7.4): -1.2975174
• Log P: 0.6511333
• 摩尔折射率: 88.0221 cm^3
• 极化性: 35.954727 Å^3
• 极化表面积: 102.57 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: 6
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.84
• 极化表面积: 102.57 Å^2
• 可自由旋转的化学键: 3