5-({3-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-1,2-oxazol-5-yl}methoxy)isoquinoline

• ChemBase编号: 732823
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(C(=O)N2C[C@H]3[C@H](CC2)CCCC3)noc(c1)COc1c2c(cncc2)ccc1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C23H25N3O3/c27-23(26-11-9-16-4-1-2-5-18(16)14-26)21-12-19(29-25-21)15-28-22-7-3-6-17-13-24-10-8-20(17)22/h3,6-8,10,12-13,16,18H,1-2,4-5,9,11,14-15H2/t16-,18-/m0/s1
• InChIKey: BRZMKKPVLZBTGP-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-1,2-oxazol-5-yl}methoxy)isoquinoline
• IUPAC传统名: 5-({3-[(4aS,8aR)-octahydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl}methoxy)isoquinoline
• 别名: 5-({3-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinylcarbonyl]-5-isoxazolyl}methoxy)isoquinoline

理论计算性质

Provided by Chembridge

• LOG S: -5.06
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 3.47

JChem

• 摩尔折射率: 109.8084 cm^3
• 极化性: 42.985863 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1660683
• LogD (pH = 7.4): 3.2074504
• Log P: 3.2080107