1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one

• ChemBase编号: 716837
• 分子式: C13H22N4O2S2
• 平均质量: 330.46938
• 单一同位素质量: 330.11841796
• SMILES: N1(C[C@@H](C[C@H]1CO)N(C)C)C(=O)CCSc1sc(nn1)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)CCSc1nnc(s1)C)N(C)C
• InChI: InChI=1S/C13H22N4O2S2/c1-9-14-15-13(21-9)20-5-4-12(19)17-7-10(16(2)3)6-11(17)8-18/h10-11,18H,4-8H2,1-3H3/t10-,11+/m1/s1
• InChIKey: LRNUMFWUSVFOBF-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
• IUPAC传统名: 1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
• 别名: ((2S,4R)-4-(dimethylamino)-1-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propanoyl}pyrrolidin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.0915985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.103167
• LogD (pH = 7.4): -1.3518697
• Log P: -0.22803718
• 摩尔折射率: 87.0591 cm^3
• 极化性: 33.192406 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.95
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6