1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-methyl-2-(morpholin-4-yl)propan-1-one

• ChemBase编号: 715463
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)C(N2CCOCC2)(C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(C(N1CCOCC1)(C)C)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C22H33N3O2/c1-22(2,24-10-12-27-13-11-24)21(26)25-16-19-8-9-20(25)17-23(15-19)14-18-6-4-3-5-7-18/h3-7,19-20H,8-17H2,1-2H3/t19-,20+/m0/s1
• InChIKey: KGUAAQPRJLHZFR-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-methyl-2-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-methyl-2-(morpholin-4-yl)propan-1-one
• 别名: (1S*,5R*)-3-benzyl-6-[2-methyl-2-(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): -1.0783533
• LogD (pH = 7.4): 1.1883401
• Log P: 2.233271
• 摩尔折射率: 108.4541 cm^3
• 极化性: 42.561764 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: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.08
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4