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

• ChemBase编号: 540189
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: N1(C(=O)c2c(ncs2)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)c1scnc1C
• InChI: InChI=1S/C21H25N3OS/c1-13-3-5-15(6-4-13)17-11-24(21(25)20-14(2)22-12-26-20)18-16-7-9-23(10-8-16)19(17)18/h3-6,12,16-19H,7-11H2,1-2H3/t17-,18+,19+/m0/s1
• InChIKey: MHXMSDKXBWZCQM-IPMKNSEASA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(4-methyl-1,3-thiazole-5-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(4-methyl-1,3-thiazole-5-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-methylphenyl)-1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]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): 0.3942621
• LogD (pH = 7.4): 2.1184587
• Log P: 2.6442404
• 摩尔折射率: 104.6033 cm^3
• 极化性: 39.982826 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: 2.11
• LOG S: -3.68
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2