3-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile

• ChemBase编号: 486953
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)Cc1cc(C#N)ccc1
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc(c1)C#N
• InChI: InChI=1S/C23H27N3O/c1-27-23-9-6-18(7-10-23)13-25-14-21-5-8-22(17-25)26(16-21)15-20-4-2-3-19(11-20)12-24/h2-4,6-7,9-11,21-22H,5,8,13-17H2,1H3/t21-,22+/m0/s1
• InChIKey: OZZYSFDGYGYQFU-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile
• 别名: 3-{[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}benzonitrile

理论计算性质

JChem

• Log P: 3.7547464
• 摩尔折射率: 109.2696 cm^3
• 极化性: 42.466522 Å^3
• 极化表面积: 39.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.68680227
• LogD (pH = 7.4): 2.745818

Provided by Chembridge

• Log P: 2.92
• LOG S: -3.59
• 极化表面积: 39.5 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0