1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(morpholin-4-yl)propan-1-one

• ChemBase编号: 405762
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCN2CCOCC2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)CCN1CCOCC1
• InChI: InChI=1S/C21H31N3O2/c25-21(8-9-22-10-12-26-13-11-22)24-16-19-6-7-20(17-24)23(15-19)14-18-4-2-1-3-5-18/h1-5,19-20H,6-17H2/t19-,20-/m1/s1
• InChIKey: PNFXREFRCZEKFS-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(morpholin-4-yl)propan-1-one
• 别名: (1R*,5R*)-6-benzyl-3-[3-(4-morpholinyl)propanoyl]-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): -3.1152039
• LogD (pH = 7.4): 0.07010839
• Log P: 1.4687535
• 摩尔折射率: 103.9463 cm^3
• 极化性: 40.718563 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.23
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5