(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 628568
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: N1(C(=O)c2c(ncs2)C)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1scnc1C
• InChI: InChI=1S/C18H23N3O2S/c1-12-17(24-11-19-12)18(22)21-9-15(16(10-21)20(2)3)13-5-7-14(23-4)8-6-13/h5-8,11,15-16H,9-10H2,1-4H3/t15-,16+/m0/s1
• InChIKey: XJFQQHMQTRSSNZ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2612971
• LogD (pH = 7.4): 0.48953116
• Log P: 1.6161432
• 摩尔折射率: 96.0741 cm^3
• 极化性: 36.678356 Å^3
• 极化表面积: 45.67 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: 0.43
• LOG S: -2.09
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4