1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 640237
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CCSC
• Canonical SMILES: CSCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H28N2O2S/c1-24-16-5-3-14(4-6-16)17-13-22(18(23)9-12-25-2)19-15-7-10-21(11-8-15)20(17)19/h3-6,15,17,19-20H,7-13H2,1-2H3/t17-,19+,20+/m0/s1
• InChIKey: IAOQZGLSLIHTQS-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(methylsulfanyl)propan-1-one
• 别名: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-[3-(methylthio)propanoyl]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): -0.45297968
• LogD (pH = 7.4): 1.3193566
• Log P: 2.2545142
• 摩尔折射率: 102.852 cm^3
• 极化性: 40.39291 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.41
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5