(1S,5R)-3-benzyl-N-[(2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 532207
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: N1(C(=O)NCc2c(C)cccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)NCc1ccccc1C
• InChI: InChI=1S/C23H29N3O/c1-18-7-5-6-10-21(18)13-24-23(27)26-16-20-11-12-22(26)17-25(15-20)14-19-8-3-2-4-9-19/h2-10,20,22H,11-17H2,1H3,(H,24,27)/t20-,22+/m0/s1
• InChIKey: UEOPYHDLXSUEFN-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzyl-N-[(2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-3-benzyl-N-[(2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-3-benzyl-N-(2-methylbenzyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.397299
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7638425
• LogD (pH = 7.4): 2.5038748
• Log P: 3.6867676
• 摩尔折射率: 109.9706 cm^3
• 极化性: 42.534843 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.17
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4