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

• ChemBase编号: 386759
• 分子式: C21H26N2OS
• 平均质量: 354.50894
• 单一同位素质量: 354.17658446
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1cscc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cscc1
• InChI: InChI=1S/C21H26N2OS/c1-24-18-4-2-16(3-5-18)19-13-23(12-15-8-11-25-14-15)20-17-6-9-22(10-7-17)21(19)20/h2-5,8,11,14,17,19-21H,6-7,9-10,12-13H2,1H3/t19-,20+,21+/m0/s1
• InChIKey: XKBLFBWZUROMRS-PWRODBHTSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(thiophen-3-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(thiophen-3-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-(3-thienylmethyl)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): -0.24614693
• LogD (pH = 7.4): 0.82510144
• Log P: 3.4743917
• 摩尔折射率: 103.218 cm^3
• 极化性: 40.294197 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.57
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4