(1R,5R)-3-[4-methoxy-3-(morpholin-4-yl)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 687900
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)c2cc(N3CCOCC3)c(cc2)OC)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(c(c1)N1CCOCC1)OC
• InChI: InChI=1S/C22H33N3O3/c1-3-8-24-14-17-4-6-19(24)16-25(15-17)22(26)18-5-7-21(27-2)20(13-18)23-9-11-28-12-10-23/h5,7,13,17,19H,3-4,6,8-12,14-16H2,1-2H3/t17-,19-/m1/s1
• InChIKey: LMGHBIAAUTZAJL-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[4-methoxy-3-(morpholin-4-yl)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-[4-methoxy-3-(morpholin-4-yl)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(4-methoxy-3-morpholin-4-ylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8762178
• LogD (pH = 7.4): 0.73912364
• Log P: 2.2996464
• 摩尔折射率: 112.0402 cm^3
• 极化性: 42.633717 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.79
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5