(3R,4S)-N,N-dimethyl-1-(5-methylthiophene-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 687077
• 分子式: C15H24N2OS
• 平均质量: 280.42886
• 单一同位素质量: 280.1609344
• SMILES: N1(C(=O)c2cc(sc2)C)C[C@@H]([C@H](C1)N(C)C)C(C)C
• Canonical SMILES: Cc1scc(c1)C(=O)N1C[C@@H]([C@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C15H24N2OS/c1-10(2)13-7-17(8-14(13)16(4)5)15(18)12-6-11(3)19-9-12/h6,9-10,13-14H,7-8H2,1-5H3/t13-,14+/m1/s1
• InChIKey: JJBUFWIWCJBISV-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.35828575
• LogD (pH = 7.4): 1.2021446
• Log P: 2.8752987
• 摩尔折射率: 81.2436 cm^3
• 极化性: 30.954536 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.98
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3