5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-5-oxopentanamide

• ChemBase编号: 572311
• 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)CCCC(=O)N
• Canonical SMILES: NC(=O)CCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C20H27N3O3/c21-17(25)5-2-6-18(26)23-12-16(14-3-1-4-15(24)11-14)20-19(23)13-7-9-22(20)10-8-13/h1,3-4,11,13,16,19-20,24H,2,5-10,12H2,(H2,21,25)/t16-,19+,20+/m0/s1
• InChIKey: RBTYMCOTEZJZRU-PWIZWCRZSA-N

名称和登记号

名称

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

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): -2.0133138
• LogD (pH = 7.4): -0.24731266
• Log P: 0.3326089
• 摩尔折射率: 98.605 cm^3
• 极化性: 38.47807 Å^3
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: -1.72
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 5