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

• ChemBase编号: 574823
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C20H27N3O3/c1-13(24)21-8-5-18(26)23-12-17(15-3-2-4-16(25)11-15)20-19(23)14-6-9-22(20)10-7-14/h2-4,11,14,17,19-20,25H,5-10,12H2,1H3,(H,21,24)/t17-,19+,20+/m0/s1
• InChIKey: HKKUUSWPXIHAHK-DFQSSKMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.465014
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3440726
• LogD (pH = 7.4): -0.5780718
• Log P: 0.0018495139
• 摩尔折射率: 98.7914 cm^3
• 极化性: 38.47807 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.55
• LOG S: -1.7
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4