(1R,5S,8S)-8-methoxy-3-({3-[3-(morpholin-4-yl)propoxy]phenyl}methyl)-3-azabicyclo[3.2.1]octane

• ChemBase编号: 444060
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C[C@@H]2[C@@H]([C@H](C1)CC2)OC)Cc1cc(OCCCN2CCOCC2)ccc1
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cccc(c1)OCCCN1CCOCC1
• InChI: InChI=1S/C22H34N2O3/c1-25-22-19-6-7-20(22)17-24(16-19)15-18-4-2-5-21(14-18)27-11-3-8-23-9-12-26-13-10-23/h2,4-5,14,19-20,22H,3,6-13,15-17H2,1H3/t19-,20+,22+
• InChIKey: GLGVSNOETDZBOQ-XVAYZXCPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-8-methoxy-3-({3-[3-(morpholin-4-yl)propoxy]phenyl}methyl)-3-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S,8S)-8-methoxy-3-({3-[3-(morpholin-4-yl)propoxy]phenyl}methyl)-3-azabicyclo[3.2.1]octane
• 别名: (8-syn)-8-methoxy-3-[3-(3-morpholin-4-ylpropoxy)benzyl]-3-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3690085
• LogD (pH = 7.4): 0.78232193
• Log P: 2.0731823
• 摩尔折射率: 108.529 cm^3
• 极化性: 42.718315 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.68
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 8