(3R,4S)-4-cyclopropyl-N,N-dimethyl-1-(thiophene-3-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 412815
• 分子式: C14H20N2OS
• 平均质量: 264.3864
• 单一同位素质量: 264.12963427
• SMILES: N1(C(=O)c2cscc2)C[C@@H]([C@H](C1)N(C)C)C1CC1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1C1CC1)C(=O)c1ccsc1)C
• InChI: InChI=1S/C14H20N2OS/c1-15(2)13-8-16(7-12(13)10-3-4-10)14(17)11-5-6-18-9-11/h5-6,9-10,12-13H,3-4,7-8H2,1-2H3/t12-,13+/m1/s1
• InChIKey: XVGOPJBRVFRGPE-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-(thiophene-3-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-(thiophene-3-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-N,N-dimethyl-1-(3-thienylcarbonyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.4674888
• LogD (pH = 7.4): 0.09336199
• Log P: 1.765712
• 摩尔折射率: 74.3851 cm^3
• 极化性: 28.46959 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: 1.06
• LOG S: -2.03
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3