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

• ChemBase编号: 767135
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CN1CCOCC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CN1CCOCC1
• InChI: InChI=1S/C22H31N3O3/c1-27-18-4-2-16(3-5-18)19-14-25(20(26)15-23-10-12-28-13-11-23)21-17-6-8-24(9-7-17)22(19)21/h2-5,17,19,21-22H,6-15H2,1H3/t19-,21+,22+/m0/s1
• InChIKey: MOBOZRHFYCLDIU-KSEOMHKRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0160177
• LogD (pH = 7.4): -0.04489699
• Log P: 0.869369
• 摩尔折射率: 108.2743 cm^3
• 极化性: 42.507217 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.79
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4