3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-ylmethyl]-N-[3-(propan-2-yl)-1,2,4-thiadiazol-5-yl]benzamide

• ChemBase编号: 747664
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: n1c(NC(=O)c2cc(CN3C[C@@H]4N[C@H](C3)CC4)ccc2)snc1C(C)C
• Canonical SMILES: O=C(c1cccc(c1)CN1C[C@@H]2CC[C@H](C1)N2)Nc1snc(n1)C(C)C
• InChI: InChI=1S/C19H25N5OS/c1-12(2)17-21-19(26-23-17)22-18(25)14-5-3-4-13(8-14)9-24-10-15-6-7-16(11-24)20-15/h3-5,8,12,15-16,20H,6-7,9-11H2,1-2H3,(H,21,22,23,25)/t15-,16+
• InChIKey: RWEOESZQCIFYIK-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-ylmethyl]-N-[3-(propan-2-yl)-1,2,4-thiadiazol-5-yl]benzamide
• IUPAC传统名: 3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-ylmethyl]-N-(3-isopropyl-1,2,4-thiadiazol-5-yl)benzamide
• 别名: 3-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-3-ylmethyl]-N-(3-isopropyl-1,2,4-thiadiazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 10.670253
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.12115804
• LogD (pH = 7.4): 0.77382594
• Log P: 2.943464
• 摩尔折射率: 106.0918 cm^3
• 极化性: 39.79543 Å^3
• 极化表面积: 70.15 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: 5
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.2
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5