(1R,5R)-3-[4-(morpholine-4-carbonyl)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 771000
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)c2ccc(C(=O)N3CCOCC3)cc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(cc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H31N3O3/c1-2-9-24-14-17-3-8-20(24)16-25(15-17)22(27)19-6-4-18(5-7-19)21(26)23-10-12-28-13-11-23/h4-7,17,20H,2-3,8-16H2,1H3/t17-,20-/m1/s1
• InChIKey: VGJFQUOGKATBHR-YLJYHZDGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4783932
• LogD (pH = 7.4): 0.17386168
• Log P: 1.6472663
• 摩尔折射率: 110.0202 cm^3
• 极化性: 41.81218 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.58
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4