5-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 692019
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(nc(on1)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)C(=O)N
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C19H25N5O3/c1-26-16-6-3-13(4-7-16)8-23-9-14-2-5-15(11-23)24(10-14)12-17-21-19(18(20)25)22-27-17/h3-4,6-7,14-15H,2,5,8-12H2,1H3,(H2,20,25)/t14-,15+/m0/s1
• InChIKey: ULYMAQZIXQILTQ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.183431
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3515872
• LogD (pH = 7.4): 0.47263992
• Log P: 1.2927678
• 摩尔折射率: 102.2304 cm^3
• 极化性: 38.59311 Å^3
• 极化表面积: 97.72 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: 7
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.74
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 6