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

• ChemBase编号: 539265
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CN2CCOCC2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)CN1CCOCC1
• InChI: InChI=1S/C22H33N3O2/c26-22(18-23-11-13-27-14-12-23)25-16-20-8-9-21(25)17-24(15-20)10-4-7-19-5-2-1-3-6-19/h1-3,5-6,20-21H,4,7-18H2/t20-,21+/m0/s1
• InChIKey: ITJOKXSYEJHTAP-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(morpholin-4-yl)-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-(morpholin-4-ylacetyl)-3-(3-phenylpropyl)-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): -1.4651982
• LogD (pH = 7.4): 0.3346651
• Log P: 1.9649706
• 摩尔折射率: 108.6029 cm^3
• 极化性: 42.487488 Å^3
• 极化表面积: 36.02 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: 2.86
• LOG S: -4.35
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6