(1S,4S)-2-({3-methoxy-2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 436559
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(Cc2c(c(OC)ccc2)OCCN2CCOCC2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: COc1cccc(c1OCCN1CCOCC1)CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C20H30N2O3/c1-23-19-4-2-3-17(15-22-14-16-5-6-18(22)13-16)20(19)25-12-9-21-7-10-24-11-8-21/h2-4,16,18H,5-15H2,1H3/t16-,18-/m0/s1
• InChIKey: JFMVBEVTXHIVFB-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-({3-methoxy-2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-({3-methoxy-2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-[3-methoxy-2-(2-morpholin-4-ylethoxy)benzyl]-2-azabicyclo[2.2.1]heptane

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.02
• 极化表面积: 34.17 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4714946
• LogD (pH = 7.4): 1.0310187
• Log P: 2.2010174
• 摩尔折射率: 99.1729 cm^3
• 极化性: 39.018387 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7