(3R,4S)-1-(cyclopropanesulfonyl)-4-(3-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 555541
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)c1cc(OC)ccc1)N(C)C)C1CC1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N(C)C)S(=O)(=O)C1CC1
• InChI: InChI=1S/C16H24N2O3S/c1-17(2)16-11-18(22(19,20)14-7-8-14)10-15(16)12-5-4-6-13(9-12)21-3/h4-6,9,14-16H,7-8,10-11H2,1-3H3/t15-,16+/m1/s1
• InChIKey: DMMRZJFDMIMFJN-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(cyclopropanesulfonyl)-4-(3-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(cyclopropanesulfonyl)-4-(3-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-(cyclopropylsulfonyl)-4-(3-methoxyphenyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0048063
• LogD (pH = 7.4): 0.6774309
• Log P: 1.1043482
• 摩尔折射率: 86.8794 cm^3
• 极化性: 34.803684 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.1
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4