3-[(2R,3R,6R)-5-[5-(methoxymethyl)furan-2-carbonyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase编号: 604931
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C22H26N2O4/c1-27-13-17-5-6-19(28-17)22(26)24-12-18(15-3-2-4-16(25)11-15)21-20(24)14-7-9-23(21)10-8-14/h2-6,11,14,18,20-21,25H,7-10,12-13H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: PIPPSIJWTMAGNY-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,6R)-5-[5-(methoxymethyl)furan-2-carbonyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC传统名: 3-[(2R,3R,6R)-5-[5-(methoxymethyl)furan-2-carbonyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• 别名: 3-{(3R*,3aR*,7aR*)-1-[5-(methoxymethyl)-2-furoyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.4533825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36943948
• LogD (pH = 7.4): 1.3160238
• Log P: 1.6100197
• 摩尔折射率: 105.7945 cm^3
• 极化性: 40.528378 Å^3
• 极化表面积: 66.15 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: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.06
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 4