N-{2-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl}methanesulfonamide

• ChemBase编号: 762094
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)CNS(=O)(=O)C
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CNS(=O)(=O)C
• InChI: InChI=1S/C18H25N3O4S/c1-26(24,25)19-10-16(23)21-11-15(13-3-2-4-14(22)9-13)18-17(21)12-5-7-20(18)8-6-12/h2-4,9,12,15,17-19,22H,5-8,10-11H2,1H3/t15-,17+,18+/m0/s1
• InChIKey: SOPYHGGTOHDFRF-CGTJXYLNSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}methanesulfonamide
• IUPAC传统名: N-{2-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}methanesulfonamide
• 别名: N-{2-[(3R*,3aR*,7aR*)-3-(3-hydroxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-2-oxoethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.348695
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0636866
• LogD (pH = 7.4): -1.3005879
• Log P: -0.7772844
• 摩尔折射率: 97.693 cm^3
• 极化性: 38.935127 Å^3
• 极化表面积: 89.95 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: 5
• 质子供体: 2
• Log P: 0.48
• LOG S: -1.8
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3