(1S,6R)-3-({3-[4-(morpholin-4-yl)butoxy]phenyl}methyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 601180
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(Cc2cc(OCCCCN3CCOCC3)ccc2)C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: C(COc1cccc(c1)CN1CC[C@@H]2N[C@H](C1)CC2)CCN1CCOCC1
• InChI: InChI=1S/C22H35N3O2/c1(9-24-11-14-26-15-12-24)2-13-27-22-5-3-4-19(16-22)17-25-10-8-20-6-7-21(18-25)23-20/h3-5,16,20-21,23H,1-2,6-15,17-18H2/t20-,21+/m1/s1
• InChIKey: ZKDICLQVJFHKBR-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.861149
• LogD (pH = 7.4): -1.3122319
• Log P: 2.1838007
• 摩尔折射率: 110.1697 cm^3
• 极化性: 43.562614 Å^3
• 极化表面积: 36.97 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: 1
• Log P: 2.19
• LOG S: -2.79
• 极化表面积: 36.97 Å^2
• 可自由旋转的化学键: 8