(1S,4S)-2-{5-[(4-benzylpiperidin-1-yl)methyl]-1,2-oxazole-3-carbonyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 373168
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(C(=O)N2[C@@H]3C[C@@H](C2)CC3)noc(c1)CN1CCC(Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H]1CC2)c1noc(c1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C23H29N3O2/c27-23(26-15-19-6-7-20(26)13-19)22-14-21(28-24-22)16-25-10-8-18(9-11-25)12-17-4-2-1-3-5-17/h1-5,14,18-20H,6-13,15-16H2/t19-,20-/m0/s1
• InChIKey: KZAKSYFCROXODF-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{5-[(4-benzylpiperidin-1-yl)methyl]-1,2-oxazole-3-carbonyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{5-[(4-benzylpiperidin-1-yl)methyl]-1,2-oxazole-3-carbonyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-({5-[(4-benzyl-1-piperidinyl)methyl]-3-isoxazolyl}carbonyl)-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3341184
• LogD (pH = 7.4): 3.001035
• Log P: 3.400363
• 摩尔折射率: 110.3588 cm^3
• 极化性: 41.947956 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.54
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5