3-(4-methyl-1,3-thiazol-5-yl)-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one

• ChemBase编号: 745450
• 分子式: C22H27N3OS
• 平均质量: 381.53428
• 单一同位素质量: 381.1874835
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C22H27N3OS/c1-15-19(27-14-23-15)7-8-20(26)25-13-18(16-5-3-2-4-6-16)22-21(25)17-9-11-24(22)12-10-17/h2-6,14,17-18,21-22H,7-13H2,1H3/t18-,21+,22+/m0/s1
• InChIKey: UIACZHWDJRBNBV-VLCRHTCISA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• 别名: (3R*,3aR*,7aR*)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-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): -0.27326962
• LogD (pH = 7.4): 1.486876
• Log P: 2.555553
• 摩尔折射率: 108.3685 cm^3
• 极化性: 42.098263 Å^3
• 极化表面积: 36.44 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: 3.15
• LOG S: -4.67
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4