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

• ChemBase编号: 515957
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(NC(=O)c2ccc(CN3[C@H](CN4CCCC4)CCC3)cc2)snnc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCC[C@H]1CN1CCCC1)Nc1cnns1
• InChI: InChI=1S/C19H25N5OS/c25-19(21-18-12-20-22-26-18)16-7-5-15(6-8-16)13-24-11-3-4-17(24)14-23-9-1-2-10-23/h5-8,12,17H,1-4,9-11,13-14H2,(H,21,25)/t17-/m0/s1
• InChIKey: TZWPNYYQHUVUET-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.007041
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.294717
• LogD (pH = 7.4): 0.10818733
• Log P: 2.6512675
• 摩尔折射率: 106.3634 cm^3
• 极化性: 39.88579 Å^3
• 极化表面积: 61.36 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: 2.46
• LOG S: -4.01
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6