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

• ChemBase编号: 652818
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)N2CCOCC2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)N1CCOCC1
• InChI: InChI=1S/C18H26N4O2/c23-18(21-6-8-24-9-7-21)22-13-16-3-4-17(22)14-20(12-16)11-15-2-1-5-19-10-15/h1-2,5,10,16-17H,3-4,6-9,11-14H2/t16-,17+/m0/s1
• InChIKey: SWKMNMULXZVEEV-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(morpholine-4-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(morpholine-4-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(4-morpholinylcarbonyl)-3-(3-pyridinylmethyl)-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): -2.0548186
• LogD (pH = 7.4): -0.32060105
• Log P: 0.23637637
• 摩尔折射率: 92.1311 cm^3
• 极化性: 35.74976 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.34
• LOG S: -1.91
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 2