(3R,4S)-4-cyclopropyl-1-[(4,5-dichlorothiophen-2-yl)sulfonyl]pyrrolidin-3-amine

• ChemBase编号: 736479
• 分子式: C11H14Cl2N2O2S2
• 平均质量: 341.27706
• 单一同位素质量: 339.98737506
• SMILES: S(=O)(=O)(c1sc(c(c1)Cl)Cl)N1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)c1sc(c(c1)Cl)Cl
• InChI: InChI=1S/C11H14Cl2N2O2S2/c12-8-3-10(18-11(8)13)19(16,17)15-4-7(6-1-2-6)9(14)5-15/h3,6-7,9H,1-2,4-5,14H2/t7-,9+/m1/s1
• InChIKey: RWDSVDPWQSWTIP-APPZFPTMSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[(4,5-dichlorothiophen-2-yl)sulfonyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(4,5-dichlorothiophen-2-ylsulfonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(4,5-dichloro-2-thienyl)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): -0.7299826
• LogD (pH = 7.4): 0.29688385
• Log P: 2.2455554
• 摩尔折射率: 75.3247 cm^3
• 极化性: 31.270348 Å^3
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.37
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 2