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

• ChemBase编号: 718805
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)c2oc(cc2)CN(C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)C
• InChI: InChI=1S/C22H29N3O2/c1-23(2)16-20-10-11-21(27-20)22(26)25-14-18-8-9-19(25)15-24(13-18)12-17-6-4-3-5-7-17/h3-7,10-11,18-19H,8-9,12-16H2,1-2H3/t18-,19+/m0/s1
• InChIKey: OIFCRFLOMOAPQJ-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4304469
• LogD (pH = 7.4): 0.9979972
• Log P: 2.3345616
• 摩尔折射率: 108.225 cm^3
• 极化性: 41.473953 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.9
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 5