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

• ChemBase编号: 609804
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)CNC(=O)C
• Canonical SMILES: CC(=O)NCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C19H25N3O3/c1-12(23)20-10-17(25)22-11-16(14-3-2-4-15(24)9-14)19-18(22)13-5-7-21(19)8-6-13/h2-4,9,13,16,18-19,24H,5-8,10-11H2,1H3,(H,20,23)/t16-,18+,19+/m0/s1
• InChIKey: GWHYGJXBDUODQK-QXAKKESOSA-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}acetamide
• 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}acetamide
• 别名: N-{2-[(3R*,3aR*,7aR*)-3-(3-hydroxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-2-oxoethyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.463901
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5589345
• LogD (pH = 7.4): -0.79478955
• Log P: -0.23264502
• 摩尔折射率: 94.092 cm^3
• 极化性: 36.640026 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 0.77
• LOG S: -1.78
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3