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

• ChemBase编号: 508014
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: S(=O)(=O)(N1C[C@H](C2CC2)[C@H](C1)N)c1ccc(C(CC)(C)C)cc1
• Canonical SMILES: CCC(c1ccc(cc1)S(=O)(=O)N1C[C@@H]([C@H](C1)N)C1CC1)(C)C
• InChI: InChI=1S/C18H28N2O2S/c1-4-18(2,3)14-7-9-15(10-8-14)23(21,22)20-11-16(13-5-6-13)17(19)12-20/h7-10,13,16-17H,4-6,11-12,19H2,1-3H3/t16-,17+/m1/s1
• InChIKey: VLUKIXUJNAQBNW-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[4-(2-methylbutan-2-yl)benzenesulfonyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[4-(2-methylbutan-2-yl)benzenesulfonyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-{[4-(1,1-dimethylpropyl)phenyl]sulfonyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.06088274
• LogD (pH = 7.4): 0.96597236
• Log P: 2.914657
• 摩尔折射率: 93.5564 cm^3
• 极化性: 37.685425 Å^3
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.86
• LOG S: -3.94
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 4