(1R,2S,6R,7S)-4-[4-(morpholine-4-carbonyl)benzoyl]-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 744055
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)c2ccc(C(=O)N3CCOCC3)cc2)C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: O=C(c1ccc(cc1)C(=O)N1CCOCC1)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C22H28N2O3/c25-21(23-9-11-27-12-10-23)17-5-7-18(8-6-17)22(26)24-13-19-15-1-2-16(4-3-15)20(19)14-24/h5-8,15-16,19-20H,1-4,9-14H2/t15-,16+,19-,20+
• InChIKey: JUJZGKPRMYHFFS-NFQUHZNNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,6R,7S)-4-[4-(morpholine-4-carbonyl)benzoyl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (1R,2S,6R,7S)-4-[4-(morpholine-4-carbonyl)benzoyl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• 别名: (1R*,2R*,6S*,7S*)-4-[4-(4-morpholinylcarbonyl)benzoyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0221968
• LogD (pH = 7.4): 2.022197
• Log P: 2.022197
• 摩尔折射率: 104.0551 cm^3
• 极化性: 39.559822 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.69
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2