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

• ChemBase编号: 429187
• 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)C(=O)CN1CCOCC1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CN1CCOCC1
• InChI: InChI=1S/C22H31N3O2/c1-16-2-4-17(5-3-16)19-14-25(20(26)15-23-10-12-27-13-11-23)21-18-6-8-24(9-7-18)22(19)21/h2-5,18-19,21-22H,6-15H2,1H3/t19-,21+,22+/m0/s1
• InChIKey: MZEPJDNOXJVUHO-KSEOMHKRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(morpholin-4-yl)ethanone
• 别名: (3R*,3aR*,7aR*)-3-(4-methylphenyl)-1-(morpholin-4-ylacetyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4941995
• LogD (pH = 7.4): 0.4603774
• Log P: 1.5404617
• 摩尔折射率: 106.8523 cm^3
• 极化性: 41.754112 Å^3
• 极化表面积: 36.02 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.15
• 极化表面积: 36.02 Å^2