(1S,5R)-6-[5-(3-methoxyphenyl)furan-2-carbonyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 761584
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)c2oc(cc2)c2cc(OC)ccc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: COc1cccc(c1)c1ccc(o1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C20H24N2O3/c1-21-11-14-6-7-16(13-21)22(12-14)20(23)19-9-8-18(25-19)15-4-3-5-17(10-15)24-2/h3-5,8-10,14,16H,6-7,11-13H2,1-2H3/t14-,16+/m0/s1
• InChIKey: KODMHNMMWRFIRP-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[5-(3-methoxyphenyl)furan-2-carbonyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[5-(3-methoxyphenyl)furan-2-carbonyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[5-(3-methoxyphenyl)-2-furoyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.30795637
• LogD (pH = 7.4): 1.4560866
• Log P: 2.1582458
• 摩尔折射率: 96.6691 cm^3
• 极化性: 38.30524 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.07
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 3