(1S,5S)-3-({4-methoxy-3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 706657
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(Cc2cc(c(cc2)OC)OCCN2CCOCC2)C[C@@H]2CN[C@H](C1)CC2
• Canonical SMILES: COc1ccc(cc1OCCN1CCOCC1)CN1C[C@@H]2CC[C@H](C1)CN2
• InChI: InChI=1S/C21H33N3O3/c1-25-20-5-3-17(14-24-15-18-2-4-19(16-24)22-13-18)12-21(20)27-11-8-23-6-9-26-10-7-23/h3,5,12,18-19,22H,2,4,6-11,13-16H2,1H3/t18-,19-/m0/s1
• InChIKey: JAOHXYBZEXSNAC-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5S)-3-({4-methoxy-3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5S)-3-({4-methoxy-3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5S*)-3-[4-methoxy-3-(2-morpholin-4-ylethoxy)benzyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.160919
• LogD (pH = 7.4): -1.1050979
• Log P: 1.4336019
• 摩尔折射率: 107.1975 cm^3
• 极化性: 42.387047 Å^3
• 极化表面积: 46.2 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: 6
• 质子供体: 1
• Log P: 1.2
• LOG S: -1.96
• 极化表面积: 46.2 Å^2
• 可自由旋转的化学键: 7