(3R,4S)-4-cyclopropyl-1-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonyl]pyrrolidin-3-amine

• ChemBase编号: 824161
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: S(=O)(=O)(N1C[C@H](C2CC2)[C@H](C1)N)c1cc(c2onc(c2)C)ccc1C
• Canonical SMILES: Cc1noc(c1)c1ccc(c(c1)S(=O)(=O)N1C[C@@H]([C@H](C1)N)C1CC1)C
• InChI: InChI=1S/C18H23N3O3S/c1-11-3-4-14(17-7-12(2)20-24-17)8-18(11)25(22,23)21-9-15(13-5-6-13)16(19)10-21/h3-4,7-8,13,15-16H,5-6,9-10,19H2,1-2H3/t15-,16+/m1/s1
• InChIKey: CBOFFDNKTKHPSI-CVEARBPZSA-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)benzenesulfonyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-{[2-methyl-5-(3-methylisoxazol-5-yl)phenyl]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): -1.4739739
• LogD (pH = 7.4): -0.44708946
• Log P: 1.5015956
• 摩尔折射率: 96.3779 cm^3
• 极化性: 39.023727 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: 2.33
• LOG S: -2.82
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 3