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

• ChemBase编号: 674016
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)CCCCCOC
• Canonical SMILES: COCCCCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C23H34N2O2/c1-17-7-9-18(10-8-17)20-16-25(21(26)6-4-3-5-15-27-2)22-19-11-13-24(14-12-19)23(20)22/h7-10,19-20,22-23H,3-6,11-16H2,1-2H3/t20-,22+,23+/m0/s1
• InChIKey: QCOAZGHLQNTYIK-MDNUFGMLSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]hexan-1-one
• IUPAC传统名: 6-methoxy-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]hexan-1-one
• 别名: (3R*,3aR*,7aR*)-1-(6-methoxyhexanoyl)-3-(4-methylphenyl)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): 0.25039357
• LogD (pH = 7.4): 2.0051305
• Log P: 3.1081533
• 摩尔折射率: 109.4586 cm^3
• 极化性: 42.802868 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.86
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7