(3R,4S)-4-cyclopropyl-1-(4,5-dimethylthiophene-2-carbonyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 750530
• 分子式: C16H24N2OS
• 平均质量: 292.43956
• 单一同位素质量: 292.1609344
• SMILES: N1(C(=O)c2sc(c(c2)C)C)C[C@@H]([C@H](C1)N(C)C)C1CC1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1C1CC1)C(=O)c1sc(c(c1)C)C)C
• InChI: InChI=1S/C16H24N2OS/c1-10-7-15(20-11(10)2)16(19)18-8-13(12-5-6-12)14(9-18)17(3)4/h7,12-14H,5-6,8-9H2,1-4H3/t13-,14+/m1/s1
• InChIKey: ZIVAJIABUSBNHA-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(4,5-dimethylthiophene-2-carbonyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(4,5-dimethylthiophene-2-carbonyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(4,5-dimethyl-2-thienyl)carbonyl]-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.17575811
• LogD (pH = 7.4): 1.3851024
• Log P: 3.0574336
• 摩尔折射率: 84.2667 cm^3
• 极化性: 31.99094 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: 2.18
• LOG S: -3.19
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3