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

• ChemBase编号: 527852
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)C1(CCNCC1)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C1(C)CCNCC1
• InChI: InChI=1S/C23H33N3O2/c1-23(9-11-24-12-10-23)22(27)26-15-19(16-3-5-18(28-2)6-4-16)21-20(26)17-7-13-25(21)14-8-17/h3-6,17,19-21,24H,7-15H2,1-2H3/t19-,20+,21+/m0/s1
• InChIKey: ANEXUCPESSUOSZ-PWRODBHTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9570613
• LogD (pH = 7.4): -1.5791963
• Log P: 1.8559631
• 摩尔折射率: 110.7034 cm^3
• 极化性: 43.65772 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.9
• LOG S: -4.47
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3