(1S,6R)-9-[2-methyl-2-(morpholin-4-yl)propyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 625038
• 分子式: C15H29N3O
• 平均质量: 267.41026
• 单一同位素质量: 267.23106256
• SMILES: N1(CC(N2CCOCC2)(C)C)[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: CC(N1CCOCC1)(CN1[C@H]2CCNC[C@@H]1CC2)C
• InChI: InChI=1S/C15H29N3O/c1-15(2,17-7-9-19-10-8-17)12-18-13-3-4-14(18)11-16-6-5-13/h13-14,16H,3-12H2,1-2H3/t13-,14+/m1/s1
• InChIKey: FGJAJMWVUBXBEP-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[2-methyl-2-(morpholin-4-yl)propyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-[2-methyl-2-(morpholin-4-yl)propyl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-9-(2-methyl-2-morpholin-4-ylpropyl)-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.9928226
• LogD (pH = 7.4): -2.9977853
• Log P: 0.7368282
• 摩尔折射率: 78.6409 cm^3
• 极化性: 31.447577 Å^3
• 极化表面积: 27.74 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: 1
• Log P: 1.27
• LOG S: -1.23
• 极化表面积: 27.74 Å^2
• 可自由旋转的化学键: 3