2-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 598932
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1)CC(=O)N1CCOCC1
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)CC(=O)N1CCOCC1
• InChI: InChI=1S/C22H31N3O2/c1-16-2-4-17(5-3-16)19-14-25(15-20(26)23-10-12-27-13-11-23)21-18-6-8-24(9-7-18)22(19)21/h2-5,18-19,21-22H,6-15H2,1H3/t19-,21-,22-/m1/s1
• InChIKey: ZLTPNFJCIVTQCK-CEMLEFRQSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-1-(morpholin-4-yl)ethanone
• 别名: (2R*,3S*,6R*)-3-(4-methylphenyl)-5-[2-(4-morpholinyl)-2-oxoethyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8075074
• LogD (pH = 7.4): -0.14297138
• Log P: 1.5404617
• 摩尔折射率: 106.8523 cm^3
• 极化性: 41.675705 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 2.46
• LOG S: -4.0
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3