(1S,5R)-6-{2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazole-4-carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase编号: 444446
• 分子式: C26H36N4O2
• 平均质量: 436.58964
• 单一同位素质量: 436.28382641
• SMILES: c1(C(=O)N2[C@H]3C[C@@](C2)(CC(C3)(C)C)C)nc(oc1)CN1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)c1coc(n1)CN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C26H36N4O2/c1-25(2)13-21-14-26(3,18-25)19-30(21)24(31)22-17-32-23(27-22)16-29-11-9-28(10-12-29)15-20-7-5-4-6-8-20/h4-8,17,21H,9-16,18-19H2,1-3H3/t21-,26-/m1/s1
• InChIKey: VYRLWMZAFLQGQD-QFQXNSOFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazole-4-carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-6-{2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazole-4-carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• 别名: (1S*,5R*)-6-({2-[(4-benzyl-1-piperazinyl)methyl]-1,3-oxazol-4-yl}carbonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2720631
• LogD (pH = 7.4): 2.959422
• Log P: 3.3963447
• 摩尔折射率: 126.3746 cm^3
• 极化性: 49.06931 Å^3
• 极化表面积: 52.82 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: 0
• Log P: 3.78
• LOG S: -2.61
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 5