(1S,5R)-6-[(4-phenylphenyl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 529164
• 分子式: C26H29N3
• 平均质量: 383.52856
• 单一同位素质量: 383.23614794
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: c1ccc(cc1)c1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C26H29N3/c1-2-6-24(7-3-1)25-11-8-21(9-12-25)18-29-19-23-10-13-26(29)20-28(17-23)16-22-5-4-14-27-15-22/h1-9,11-12,14-15,23,26H,10,13,16-20H2/t23-,26+/m0/s1
• InChIKey: KTLHWLFJUORIJM-JYFHCDHNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(4-phenylphenyl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(4-phenylphenyl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(biphenyl-4-ylmethyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3318791
• LogD (pH = 7.4): 3.4323778
• Log P: 4.485874
• 摩尔折射率: 120.0641 cm^3
• 极化性: 48.30775 Å^3
• 极化表面积: 19.37 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: 3.83
• LOG S: -2.96
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5