(2R,3S,6R)-3-(3-methoxyphenyl)-5-[(5-methylfuran-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 713684
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)Cc1oc(cc1)C
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C22H28N2O2/c1-15-6-7-19(26-15)13-24-14-20(17-4-3-5-18(12-17)25-2)22-21(24)16-8-10-23(22)11-9-16/h3-7,12,16,20-22H,8-11,13-14H2,1-2H3/t20-,21-,22-/m1/s1
• InChIKey: XVTWHULVPJRHDZ-YPAWHYETSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(3-methoxyphenyl)-5-[(5-methylfuran-2-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-3-(3-methoxyphenyl)-5-[(5-methylfuran-2-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3S*,3aR*,7aR*)-3-(3-methoxyphenyl)-1-[(5-methyl-2-furyl)methyl]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): -0.60845363
• LogD (pH = 7.4): 0.6211341
• Log P: 2.9537578
• 摩尔折射率: 103.6528 cm^3
• 极化性: 40.275288 Å^3
• 极化表面积: 28.85 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: 4
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.5
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 4