({4-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-5-methylfuran-2-yl}methyl)diethylamine

• ChemBase编号: 751305
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)[C@@H]2C[C@H]3CC2)c(oc(c1)CN(CC)CC)C
• Canonical SMILES: CCN(Cc1oc(c(c1)C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)C)CC
• InChI: InChI=1S/C20H30N2O2/c1-4-21(5-2)10-16-9-17(13(3)24-16)20(23)22-11-18-14-6-7-15(8-14)19(18)12-22/h9,14-15,18-19H,4-8,10-12H2,1-3H3/t14-,15+,18-,19+
• InChIKey: SRMNLUGFFSUGEH-FDCRZUCXSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-5-methylfuran-2-yl}methyl)diethylamine
• IUPAC传统名: ({4-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-5-methylfuran-2-yl}methyl)diethylamine
• 别名: ({4-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylcarbonyl]-5-methyl-2-furyl}methyl)diethylamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.18904713
• LogD (pH = 7.4): 1.5846334
• Log P: 2.412957
• 摩尔折射率: 97.0883 cm^3
• 极化性: 36.912327 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.48
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5