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

• ChemBase编号: 492040
• 分子式: C19H23FN4S
• 平均质量: 358.4761232
• 单一同位素质量: 358.16274598
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)Cc1c(nns1)C
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1snnc1C
• InChI: InChI=1S/C19H23FN4S/c1-12-17(25-22-21-12)11-24-10-16(13-2-4-15(20)5-3-13)19-18(24)14-6-8-23(19)9-7-14/h2-5,14,16,18-19H,6-11H2,1H3/t16-,18+,19+/m0/s1
• InChIKey: ROVXUICQBFHCPY-QXAKKESOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-fluorophenyl)-5-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-fluorophenyl)-5-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]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): -0.38608524
• LogD (pH = 7.4): 1.2630743
• Log P: 2.8468702
• 摩尔折射率: 98.539 cm^3
• 极化性: 37.478115 Å^3
• 极化表面积: 32.26 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: 2.76
• LOG S: -3.16
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3