(3S,4R)-N,N-dimethyl-1-(2-methyl-1,3-benzothiazole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 525247
• 分子式: C22H25N3OS
• 平均质量: 379.5184
• 单一同位素质量: 379.17183344
• SMILES: N1(C(=O)c2cc3nc(sc3cc2)C)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C22H25N3OS/c1-14-5-7-16(8-6-14)18-12-25(13-20(18)24(3)4)22(26)17-9-10-21-19(11-17)23-15(2)27-21/h5-11,18,20H,12-13H2,1-4H3/t18-,20+/m0/s1
• InChIKey: VYPUABUNZOCGCA-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-(2-methyl-1,3-benzothiazole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-1-(2-methyl-1,3-benzothiazole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-1-[(2-methyl-1,3-benzothiazol-5-yl)carbonyl]-4-(4-methylphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7178086
• LogD (pH = 7.4): 2.4613423
• Log P: 3.6279242
• 摩尔折射率: 110.5795 cm^3
• 极化性: 43.4338 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.08
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3