3-[(2R,3R,6R)-5-(4-methyl-1,3-thiazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase编号: 641466
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: N1(C(=O)c2c(ncs2)C)[C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1scnc1C
• InChI: InChI=1S/C20H23N3O2S/c1-12-19(26-11-21-12)20(25)23-10-16(14-3-2-4-15(24)9-14)18-17(23)13-5-7-22(18)8-6-13/h2-4,9,11,13,16-18,24H,5-8,10H2,1H3/t16-,17+,18+/m0/s1
• InChIKey: OTSUNDNWSKXLIV-RCCFBDPRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,6R)-5-(4-methyl-1,3-thiazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC传统名: 3-[(2R,3R,6R)-5-(4-methyl-1,3-thiazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• 别名: 3-{(3R*,3aR*,7aR*)-1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.450738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10701981
• LogD (pH = 7.4): 1.5014963
• Log P: 1.8272537
• 摩尔折射率: 101.543 cm^3
• 极化性: 38.837982 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.09
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2