(1S,5R)-6-benzyl-3-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 671175
• 分子式: C23H37N3O
• 平均质量: 371.55938
• 单一同位素质量: 371.29366282
• SMILES: N1([C@H]2CN(CC(CN3CCOCC3)(C)C)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CC(CN1CCOCC1)(CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)C
• InChI: InChI=1S/C23H37N3O/c1-23(2,18-24-10-12-27-13-11-24)19-25-14-21-8-9-22(17-25)26(16-21)15-20-6-4-3-5-7-20/h3-7,21-22H,8-19H2,1-2H3/t21-,22+/m0/s1
• InChIKey: AWXFTFRNONFISP-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-benzyl-3-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-benzyl-3-(2,2-dimethyl-3-morpholin-4-ylpropyl)-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): -1.1045297
• LogD (pH = 7.4): 0.72141343
• Log P: 3.1636271
• 摩尔折射率: 113.1905 cm^3
• 极化性: 44.756348 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.26
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6