(2R,3R,6R)-5-[5-(methoxymethyl)furan-2-carbonyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 325102
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-26-14-17-7-8-19(27-17)22(25)24-13-18(15-5-3-2-4-6-15)21-20(24)16-9-11-23(21)12-10-16/h2-8,16,18,20-21H,9-14H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: ZGPWSHMTAGUVTF-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-[5-(methoxymethyl)furan-2-carbonyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-[5-(methoxymethyl)furan-2-carbonyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[5-(methoxymethyl)-2-furoyl]-3-phenyloctahydro-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): -0.36778387
• LogD (pH = 7.4): 1.3919371
• Log P: 2.0642412
• 摩尔折射率: 103.8136 cm^3
• 极化性: 39.910927 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.16
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4