(1S,5R)-3-[4-methoxy-3-(morpholin-4-yl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 461485
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)c2cc(N3CCOCC3)c(cc2)OC)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: COc1ccc(cc1N1CCOCC1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C20H27N3O4/c1-21-16-5-3-15(19(21)24)12-23(13-16)20(25)14-4-6-18(26-2)17(11-14)22-7-9-27-10-8-22/h4,6,11,15-16H,3,5,7-10,12-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: XFIKTGWEXOCLDD-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[4-methoxy-3-(morpholin-4-yl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[4-methoxy-3-(morpholin-4-yl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[4-methoxy-3-(4-morpholinyl)benzoyl]-6-methyl-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): 0.7607797
• LogD (pH = 7.4): 0.76078016
• Log P: 0.76078016
• 摩尔折射率: 102.4408 cm^3
• 极化性: 38.673122 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.02
• LOG S: -3.25
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3