(1S,5R)-6-methyl-3-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 357875
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1ccc(cc1)OCCN1CCOCC1)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccc(cc1)OCCN1CCOCC1
• InChI: InChI=1S/C21H31N3O3/c1-22-19-5-4-18(21(22)25)15-24(16-19)14-17-2-6-20(7-3-17)27-13-10-23-8-11-26-12-9-23/h2-3,6-7,18-19H,4-5,8-16H2,1H3/t18-,19+/m0/s1
• InChIKey: KMNVDXZLIZTONS-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-{4-[2-(4-morpholinyl)ethoxy]benzyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4545608
• LogD (pH = 7.4): 0.4358337
• Log P: 1.3147851
• 摩尔折射率: 105.7022 cm^3
• 极化性: 41.392063 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.64
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6