4-{[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

• ChemBase编号: 659944
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: c1(sc(nn1)C)NC(=O)c1ccc(CN2C[C@@H]([C@H](C2)O)N2CCCC2)cc1
• Canonical SMILES: Cc1nnc(s1)NC(=O)c1ccc(cc1)CN1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C19H25N5O2S/c1-13-21-22-19(27-13)20-18(26)15-6-4-14(5-7-15)10-23-11-16(17(25)12-23)24-8-2-3-9-24/h4-7,16-17,25H,2-3,8-12H2,1H3,(H,20,22,26)/t16-,17-/m0/s1
• InChIKey: YSXCAUBYQPMNOD-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
• IUPAC传统名: 4-{[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
• 别名: 4-{[(3'S*,4'S*)-4'-hydroxy-1,3'-bipyrrolidin-1'-yl]methyl}-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 10.719082
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1405635
• LogD (pH = 7.4): -0.652655
• Log P: 1.111733
• 摩尔折射率: 108.6032 cm^3
• 极化性: 40.431614 Å^3
• 极化表面积: 81.59 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: 6
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.43
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5