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

• ChemBase编号: 565697
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C23H32N2O3/c1-27-15-23(10-3-11-23)22(26)25-14-19(16-4-6-18(28-2)7-5-16)21-20(25)17-8-12-24(21)13-9-17/h4-7,17,19-21H,3,8-15H2,1-2H3/t19-,20+,21+/m0/s1
• InChIKey: MJYHOPTWMATUST-PWRODBHTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.24899895
• LogD (pH = 7.4): 1.5242636
• Log P: 2.3391054
• 摩尔折射率: 108.7979 cm^3
• 极化性: 42.82062 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.34
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5