(1S,6R)-9-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 416400
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1([C@@H]2CC[C@H]1CNCC2)Cc1ccc(cc1)OCCn1cncc1
• Canonical SMILES: C(Cn1cncc1)Oc1ccc(cc1)CN1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C19H26N4O/c1-5-19(24-12-11-22-10-9-21-15-22)6-2-16(1)14-23-17-3-4-18(23)13-20-8-7-17/h1-2,5-6,9-10,15,17-18,20H,3-4,7-8,11-14H2/t17-,18+/m1/s1
• InChIKey: JGRVUYUNAGJEGF-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-({4-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-9-{4-[2-(1H-imidazol-1-yl)ethoxy]benzyl}-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.005775
• LogD (pH = 7.4): -1.4068813
• Log P: 1.7132612
• 摩尔折射率: 95.5066 cm^3
• 极化性: 37.345478 Å^3
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.11
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 6