[(5-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}thiophen-3-yl)methyl]dimethylamine

• ChemBase编号: 670402
• 分子式: C22H29N3OS
• 平均质量: 383.55016
• 单一同位素质量: 383.20313356
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3scc(c3)CN(C)C)C[C@H](C1)CC2
• Canonical SMILES: CN(Cc1csc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)C
• InChI: InChI=1S/C22H29N3OS/c1-23(2)11-18-10-21(27-16-18)15-24-12-17-8-9-20(24)14-25(13-17)22(26)19-6-4-3-5-7-19/h3-7,10,16-17,20H,8-9,11-15H2,1-2H3/t17-,20-/m1/s1
• InChIKey: IRNQTFQZKFVDPK-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}thiophen-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}thiophen-3-yl)methyl]dimethylamine
• 别名: 1-(5-{[(1R*,5R*)-3-benzoyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-3-thienyl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8785065
• LogD (pH = 7.4): 1.6181107
• Log P: 3.2671952
• 摩尔折射率: 112.8465 cm^3
• 极化性: 43.254284 Å^3
• 极化表面积: 26.79 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: 2.07
• LOG S: -3.76
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5