4-(benzylamino)-1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]butan-1-one

• ChemBase编号: 489859
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: N1(C(=O)CCCNCc2ccccc2)C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)CCCNCc1ccccc1
• InChI: InChI=1S/C19H29N3O/c1-21-17-9-10-18(21)15-22(13-11-17)19(23)8-5-12-20-14-16-6-3-2-4-7-16/h2-4,6-7,17-18,20H,5,8-15H2,1H3/t17-,18+/m0/s1
• InChIKey: GTQMQFQINPABOA-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzylamino)-1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]butan-1-one
• IUPAC传统名: 4-(benzylamino)-1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]butan-1-one
• 别名: N-benzyl-4-[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]-4-oxobutan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.761901
• LogD (pH = 7.4): -2.2429633
• Log P: 1.6080723
• 摩尔折射率: 94.2575 cm^3
• 极化性: 37.085327 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.42
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6