(2R,3R,6R)-5-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 623443
• 分子式: C22H29N3S
• 平均质量: 367.55076
• 单一同位素质量: 367.20821894
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)Cc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)C
• InChI: InChI=1S/C22H29N3S/c1-3-19-20(26-15(2)23-19)14-25-13-18(16-7-5-4-6-8-16)22-21(25)17-9-11-24(22)12-10-17/h4-8,17-18,21-22H,3,9-14H2,1-2H3/t18-,21+,22+/m0/s1
• InChIKey: YSOOEZUCNYEOQO-VLCRHTCISA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-phenyloctahydro-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): -0.075569585
• LogD (pH = 7.4): 0.7809926
• Log P: 3.5978239
• 摩尔折射率: 108.3006 cm^3
• 极化性: 42.2673 Å^3
• 极化表面积: 19.37 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: 3.55
• LOG S: -3.9
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4