1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 528189
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)Cc1nc(sc1)C
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C21H25N3O2S/c1-13-22-16(12-27-13)10-19(26)24-11-18(15-3-2-4-17(25)9-15)21-20(24)14-5-7-23(21)8-6-14/h2-4,9,12,14,18,20-21,25H,5-8,10-11H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: UJLYLBLRRIGMLJ-CEWLAPEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.462509
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41759878
• LogD (pH = 7.4): 1.3439451
• Log P: 1.8784561
• 摩尔折射率: 105.2875 cm^3
• 极化性: 40.87093 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 2.1
• LOG S: -3.21
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3