dimethyl({5-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]furan-2-yl}methyl)amine

• ChemBase编号: 848371
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)c2oc(cc2)CN(C)C)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(o1)CN(C)C)C
• InChI: InChI=1S/C20H31N3O2/c1-15(2)9-10-22-11-16-5-6-17(22)13-23(12-16)20(24)19-8-7-18(25-19)14-21(3)4/h7-9,16-17H,5-6,10-14H2,1-4H3/t16-,17-/m1/s1
• InChIKey: PWTNHCYUUVYDKK-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({5-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]furan-2-yl}methyl)amine
• IUPAC传统名: dimethyl({5-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]furan-2-yl}methyl)amine
• 别名: N,N-dimethyl-1-(5-{[(1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2-furyl)methanamine

理论计算性质

JChem

• 极化性: 39.00507 Å^3
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5283425
• LogD (pH = 7.4): 0.8911425
• Log P: 1.9713346
• 摩尔折射率: 102.7306 cm^3

Provided by Chembridge

• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.03