(1R,5S,8R)-N,N-dimethyl-3-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-3-azabicyclo[3.2.1]octan-8-amine

• ChemBase编号: 859594
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C)Cc1c(OCCN2CCOCC2)cccc1
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1OCCN1CCOCC1)C
• InChI: InChI=1S/C22H35N3O2/c1-23(2)22-19-7-8-20(22)17-25(16-19)15-18-5-3-4-6-21(18)27-14-11-24-9-12-26-13-10-24/h3-6,19-20,22H,7-17H2,1-2H3/t19-,20+,22+
• InChIKey: JHOKITPHPUYLKU-XVAYZXCPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-N,N-dimethyl-3-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-3-azabicyclo[3.2.1]octan-8-amine
• IUPAC传统名: (1R,5S,8R)-N,N-dimethyl-3-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-3-azabicyclo[3.2.1]octan-8-amine
• 别名: (8-syn)-N,N-dimethyl-3-[2-(2-morpholin-4-ylethoxy)benzyl]-3-azabicyclo[3.2.1]octan-8-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.066379
• LogD (pH = 7.4): -1.0723944
• Log P: 2.0788426
• 摩尔折射率: 110.6392 cm^3
• 极化性: 43.562767 Å^3
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.43
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 7