(3S,4R)-N,N-dimethyl-1-[(5-methylthiophen-2-yl)sulfonyl]-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 436275
• 分子式: C14H24N2O2S2
• 平均质量: 316.48256
• 单一同位素质量: 316.12792002
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)C(C)C)N(C)C)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)S(=O)(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C14H24N2O2S2/c1-10(2)12-8-16(9-13(12)15(4)5)20(17,18)14-7-6-11(3)19-14/h6-7,10,12-13H,8-9H2,1-5H3/t12-,13+/m0/s1
• InChIKey: ALGNTQOCVKJNNW-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-[(5-methylthiophen-2-yl)sulfonyl]-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-isopropyl-N,N-dimethyl-1-(5-methylthiophen-2-ylsulfonyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-isopropyl-N,N-dimethyl-1-[(5-methyl-2-thienyl)sulfonyl]-3-pyrrolidinamine

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.098044954
• LogD (pH = 7.4): 1.8708141
• Log P: 2.7966852
• 摩尔折射率: 83.483 cm^3
• 极化性: 33.432243 Å^3
• 极化表面积: 40.62 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.01
• 极化表面积: 40.62 Å^2