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

• ChemBase编号: 784681
• 分子式: C15H26N2O2S2
• 平均质量: 330.50914
• 单一同位素质量: 330.14357008
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• Canonical SMILES: Cc1sc(c(c1)S(=O)(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C)C
• InChI: InChI=1S/C15H26N2O2S2/c1-10(2)13-8-17(9-14(13)16(5)6)21(18,19)15-7-11(3)20-12(15)4/h7,10,13-14H,8-9H2,1-6H3/t13-,14+/m0/s1
• InChIKey: SMMBJLYTJCOLFP-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.57789344
• LogD (pH = 7.4): 2.3506618
• Log P: 3.27655
• 摩尔折射率: 89.3794 cm^3
• 极化性: 35.18288 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 3.48
• LOG S: -3.57
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3