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

• ChemBase编号: 509338
• 分子式: C22H27N3O2S
• 平均质量: 397.53368
• 单一同位素质量: 397.18239812
• SMILES: N1(C(=O)c2c(nc(s2)C)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C22H27N3O2S/c1-13-21(28-14(2)23-13)22(26)25-12-18(15-4-6-17(27-3)7-5-15)20-19(25)16-8-10-24(20)11-9-16/h4-7,16,18-20H,8-12H2,1-3H3/t18-,19+,20+/m0/s1
• InChIKey: OTDQXUVNRQTFQT-XUVXKRRUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(dimethyl-1,3-thiazole-5-carbonyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(dimethyl-1,3-thiazole-5-carbonyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-(4-methoxyphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.06704443
• LogD (pH = 7.4): 1.6328435
• Log P: 2.0962124
• 摩尔折射率: 110.466 cm^3
• 极化性: 42.503735 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.99
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3