(2R,3R,6R)-3-(2-methoxyphenyl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 397993
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(OC)cccc1)N1CCC2CC1)Cc1nnc(s1)C
• Canonical SMILES: COc1ccccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1nnc(s1)C
• InChI: InChI=1S/C20H26N4OS/c1-13-21-22-18(26-13)12-24-11-16(15-5-3-4-6-17(15)25-2)20-19(24)14-7-9-23(20)10-8-14/h3-6,14,16,19-20H,7-12H2,1-2H3/t16-,19+,20+/m0/s1
• InChIKey: CZRQRHCIMQVSRK-PWIZWCRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1961763
• LogD (pH = 7.4): 0.591932
• Log P: 1.6652269
• 摩尔折射率: 105.2111 cm^3
• 极化性: 40.317608 Å^3
• 极化表面积: 41.49 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: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.83
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4