1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-(thiophen-3-yl)propan-1-one

• ChemBase编号: 521421
• 分子式: C16H26N2OS
• 平均质量: 294.45544
• 单一同位素质量: 294.17658446
• SMILES: N1(C[C@@H]([C@H](C1)CCC)N(C)C)C(=O)CCc1cscc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N(C)C)C(=O)CCc1ccsc1
• InChI: InChI=1S/C16H26N2OS/c1-4-5-14-10-18(11-15(14)17(2)3)16(19)7-6-13-8-9-20-12-13/h8-9,12,14-15H,4-7,10-11H2,1-3H3/t14-,15-/m0/s1
• InChIKey: ZCAAMXZOTRRJLB-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-(thiophen-3-yl)propan-1-one
• 别名: (3R*,4S*)-N,N-dimethyl-4-propyl-1-[3-(3-thienyl)propanoyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.41491908
• LogD (pH = 7.4): 1.1529878
• Log P: 2.8117216
• 摩尔折射率: 84.8921 cm^3
• 极化性: 33.07891 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.76
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6