(3E)-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pent-3-en-1-one

• ChemBase编号: 396687
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)C/C=C/C
• Canonical SMILES: C/C=C/CC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C21H28N2O2/c1-3-4-5-19(24)23-14-18(15-6-8-17(25-2)9-7-15)21-20(23)16-10-12-22(21)13-11-16/h3-4,6-9,16,18,20-21H,5,10-14H2,1-2H3/b4-3+/t18-,20+,21+/m0/s1
• InChIKey: BOZLYPPGBKLYSM-GOBUXYIASA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pent-3-en-1-one
• IUPAC传统名: (3E)-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pent-3-en-1-one
• 别名: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-[(3E)-pent-3-enoyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.30886233
• LogD (pH = 7.4): 1.4618795
• Log P: 2.4241226
• 摩尔折射率: 100.7163 cm^3
• 极化性: 38.937397 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.68
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4