(2R,3S,6R)-5-(dimethyl-1,3-thiazole-5-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 492378
• 分子式: C22H27N3OS
• 平均质量: 381.53428
• 单一同位素质量: 381.1874835
• SMILES: N1(C(=O)c2c(nc(s2)C)C)[C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C22H27N3OS/c1-13-4-6-16(7-5-13)18-12-25(22(26)21-14(2)23-15(3)27-21)19-17-8-10-24(11-9-17)20(18)19/h4-7,17-20H,8-12H2,1-3H3/t18-,19-,20-/m1/s1
• InChIKey: VUOVBJJYPOGIGL-VAMGGRTRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-5-(dimethyl-1,3-thiazole-5-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-5-(dimethyl-1,3-thiazole-5-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-5-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.44296473
• LogD (pH = 7.4): 2.1842391
• Log P: 2.7673051
• 摩尔折射率: 109.044 cm^3
• 极化性: 41.742016 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.35
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2