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

• ChemBase编号: 379018
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)c2c(cco2)C)[C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1occc1C
• InChI: InChI=1S/C21H24N2O3/c1-13-7-10-26-20(13)21(25)23-12-17(15-3-2-4-16(24)11-15)19-18(23)14-5-8-22(19)9-6-14/h2-4,7,10-11,14,17-19,24H,5-6,8-9,12H2,1H3/t17-,18+,19+/m0/s1
• InChIKey: ZVFHJQRCKAHJPY-IPMKNSEASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.453911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31825906
• LogD (pH = 7.4): 2.013307
• Log P: 2.3262856
• 摩尔折射率: 99.3911 cm^3
• 极化性: 37.91103 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.46
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 2