2-[(3R,4S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-propylpyrrolidin-1-yl]-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 850799
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: c1(sc(nn1)C)N[C@@H]1[C@H](CN(CC(=O)N2CCOCC2)C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1Nc1nnc(s1)C)CC(=O)N1CCOCC1
• InChI: InChI=1S/C16H27N5O2S/c1-3-4-13-9-20(11-15(22)21-5-7-23-8-6-21)10-14(13)17-16-19-18-12(2)24-16/h13-14H,3-11H2,1-2H3,(H,17,19)/t13-,14-/m0/s1
• InChIKey: ISJNVZQVDSCPKE-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-propylpyrrolidin-1-yl]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[(3R,4S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-propylpyrrolidin-1-yl]-1-(morpholin-4-yl)ethanone
• 别名: 5-methyl-N-{(3R*,4S*)-1-[2-(4-morpholinyl)-2-oxoethyl]-4-propyl-3-pyrrolidinyl}-1,3,4-thiadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 13.522797
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5314089
• LogD (pH = 7.4): 0.011281549
• Log P: 0.2635844
• 摩尔折射率: 96.4758 cm^3
• 极化性: 36.10674 Å^3
• 极化表面积: 70.59 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: 1.7
• LOG S: -3.23
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6