(2R,3R,6R)-3-(4-methoxyphenyl)-5-(pyrrolidine-1-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 682560
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)N2CCCC2)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H29N3O2/c1-26-17-6-4-15(5-7-17)18-14-24(21(25)23-10-2-3-11-23)19-16-8-12-22(13-9-16)20(18)19/h4-7,16,18-20H,2-3,8-14H2,1H3/t18-,19+,20+/m0/s1
• InChIKey: PMROGJAHZRCQAD-XUVXKRRUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(pyrrolidine-1-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(pyrrolidine-1-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-(pyrrolidin-1-ylcarbonyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.90321463
• LogD (pH = 7.4): 0.8707973
• Log P: 1.715975
• 摩尔折射率: 101.7819 cm^3
• 极化性: 39.580864 Å^3
• 极化表面积: 36.02 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: 3.06
• LOG S: -4.41
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 2