2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 492558
• 分子式: C14H23N5O3S2
• 平均质量: 373.49412
• 单一同位素质量: 373.12423162
• SMILES: N1(C(=O)CSc2sc(nn2)N)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CSc1nnc(s1)N
• InChI: InChI=1S/C14H23N5O3S2/c15-13-16-17-14(24-13)23-9-12(21)19-6-10(11(7-19)8-20)5-18-1-3-22-4-2-18/h10-11,20H,1-9H2,(H2,15,16)/t10-,11-/m1/s1
• InChIKey: UUMCQFFRLHNBMW-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: [(3R*,4R*)-1-{[(5-amino-1,3,4-thiadiazol-2-yl)thio]acetyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.405911
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.09429
• LogD (pH = 7.4): -1.6346745
• Log P: -1.4411125
• 摩尔折射率: 96.5882 cm^3
• 极化性: 36.279495 Å^3
• 极化表面积: 104.81 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: 6
• 质子供体: 2
• Log P: -0.91
• LOG S: -2.46
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 6