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

• ChemBase编号: 609092
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C)Cc1c(OCCn2cncc2)cccc1
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1OCCn1cncc1)C
• InChI: InChI=1S/C21H30N4O/c1-23(2)21-18-7-8-19(21)15-25(14-18)13-17-5-3-4-6-20(17)26-12-11-24-10-9-22-16-24/h3-6,9-10,16,18-19,21H,7-8,11-15H2,1-2H3/t18-,19+,21+
• InChIKey: RPRGFOLSXIWXFU-KXTWHKPSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4080265
• LogD (pH = 7.4): -0.97465295
• Log P: 2.1856256
• 摩尔折射率: 105.4861 cm^3
• 极化性: 41.034027 Å^3
• 极化表面积: 33.53 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: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.48
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7