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

• ChemBase编号: 576706
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: N1(C(=O)c2c(nc(s2)C)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)c1sc(nc1C)C
• InChI: InChI=1S/C21H25N3O2S/c1-12-20(27-13(2)22-12)21(26)24-11-17(15-4-3-5-16(25)10-15)19-18(24)14-6-8-23(19)9-7-14/h3-5,10,14,17-19,25H,6-9,11H2,1-2H3/t17-,18+,19+/m0/s1
• InChIKey: AFVBOCTYWLLYLT-IPMKNSEASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,6R)-5-(dimethyl-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-(dimethyl-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-[(2,4-dimethyl-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: 9.451582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.057171416
• LogD (pH = 7.4): 1.5830307
• Log P: 1.8116546
• 摩尔折射率: 105.9837 cm^3
• 极化性: 40.595085 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: 1.57
• LOG S: -2.76
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2