(2R,3R,6R)-3-(4-methoxyphenyl)-5-[(3-methylthiophen-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 686364
• 分子式: C22H28N2OS
• 平均质量: 368.53552
• 单一同位素质量: 368.19223453
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1c(ccs1)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1sccc1C
• InChI: InChI=1S/C22H28N2OS/c1-15-9-12-26-20(15)14-24-13-19(16-3-5-18(25-2)6-4-16)22-21(24)17-7-10-23(22)11-8-17/h3-6,9,12,17,19,21-22H,7-8,10-11,13-14H2,1-2H3/t19-,21+,22+/m0/s1
• InChIKey: MQKGQPKKLZAQGE-KSEOMHKRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-[(3-methylthiophen-2-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-[(3-methylthiophen-2-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-[(3-methyl-2-thienyl)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): 0.427017
• LogD (pH = 7.4): 1.0304521
• Log P: 4.1202526
• 摩尔折射率: 108.0433 cm^3
• 极化性: 42.05567 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: 3.73
• LOG S: -4.06
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4