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

• ChemBase编号: 818359
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(C(=O)c2oc(cc2)CN(C)C)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C)C
• InChI: InChI=1S/C16H25N3O2/c1-17(2)11-14-6-7-15(21-14)16(20)19-9-12-4-5-13(19)10-18(3)8-12/h6-7,12-13H,4-5,8-11H2,1-3H3/t12-,13+/m0/s1
• InChIKey: HKCWOSWQLPHKNC-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.060793
• LogD (pH = 7.4): -0.6300056
• Log P: 0.6100885
• 摩尔折射率: 83.6124 cm^3
• 极化性: 31.884071 Å^3
• 极化表面积: 39.93 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: 0.88
• LOG S: -2.08
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 3