(3S,4R)-1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 524953
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)N(C)C)c2ccc(cc2)OC)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1C[C@H]([C@@H](C1)c1ccc(cc1)OC)N(C)C
• InChI: InChI=1S/C18H24N4O2S/c1-5-15-17(25-20-19-15)18(23)22-10-14(16(11-22)21(2)3)12-6-8-13(24-4)9-7-12/h6-9,14,16H,5,10-11H2,1-4H3/t14-,16+/m0/s1
• InChIKey: LIDCXKOHKOTRFJ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-4-(4-methoxyphenyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.63080233
• LogD (pH = 7.4): 1.1200123
• Log P: 2.246624
• 摩尔折射率: 99.7906 cm^3
• 极化性: 37.68826 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.95
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5