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

• ChemBase编号: 850866
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)CCCCCOC
• Canonical SMILES: COCCCCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C22H32N2O3/c1-27-13-4-2-3-8-20(26)24-15-19(17-6-5-7-18(25)14-17)22-21(24)16-9-11-23(22)12-10-16/h5-7,14,16,19,21-22,25H,2-4,8-13,15H2,1H3/t19-,21+,22+/m0/s1
• InChIKey: QRJRFFWUGUYAIG-KSEOMHKRSA-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]-6-methoxyhexan-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]-6-methoxyhexan-1-one
• 别名: 3-[(3R*,3aR*,7aR*)-1-(6-methoxyhexanoyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.465014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23511282
• LogD (pH = 7.4): 1.5308883
• Log P: 2.1108098
• 摩尔折射率: 106.3983 cm^3
• 极化性: 41.63566 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.27
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7