(1R,6S)-9-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

• ChemBase编号: 565861
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1(C(=O)NCCc2ccccc2)C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C17H25N3O/c1-19-15-7-8-16(19)13-20(12-10-15)17(21)18-11-9-14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3,(H,18,21)/t15-,16+/m0/s1
• InChIKey: JZBDPEUIYBFODS-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• IUPAC传统名: (1R,6S)-9-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• 别名: (1R*,6S*)-9-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.650063
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.3963488
• LogD (pH = 7.4): 0.23973157
• Log P: 1.7527395
• 摩尔折射率: 84.9972 cm^3
• 极化性: 33.001118 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.59
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3