(3S,4S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 863623
• 分子式: C11H17N3O2S
• 平均质量: 255.33658
• 单一同位素质量: 255.1041478
• SMILES: c1(N2C[C@@H](C(=O)O)[C@@H](C2)CCC)sc(nn1)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)c1nnc(s1)C
• InChI: InChI=1S/C11H17N3O2S/c1-3-4-8-5-14(6-9(8)10(15)16)11-13-12-7(2)17-11/h8-9H,3-6H2,1-2H3,(H,15,16)/t8-,9-/m1/s1
• InChIKey: FEEOCWPVMDYCCC-RKDXNWHRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-propyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3914437
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5618016
• LogD (pH = 7.4): -1.1930858
• Log P: 1.7022101
• 摩尔折射率: 67.0323 cm^3
• 极化性: 24.74979 Å^3
• 极化表面积: 66.32 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: 1
• Log P: 1.06
• LOG S: -1.57
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4