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

• ChemBase编号: 783325
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)N2CCOCC2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C21H31N3O2/c25-21(23-11-13-26-14-12-23)24-16-19-8-9-20(24)17-22(15-19)10-4-7-18-5-2-1-3-6-18/h1-3,5-6,19-20H,4,7-17H2/t19-,20+/m0/s1
• InChIKey: BUDZTZQRRGYJAV-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.98727417
• LogD (pH = 7.4): 0.62914443
• Log P: 2.1872787
• 摩尔折射率: 103.644 cm^3
• 极化性: 40.251747 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.24
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4