4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethyl-4-oxobutanamide

• ChemBase编号: 632811
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)CCC(=O)N(C)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CN(C(=O)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)C
• InChI: InChI=1S/C20H29N3O2/c1-21(2)19(24)10-11-20(25)23-14-17-8-9-18(15-23)22(13-17)12-16-6-4-3-5-7-16/h3-7,17-18H,8-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: HQNPNEHFDAPYMB-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethyl-4-oxobutanamide
• IUPAC传统名: 4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethyl-4-oxobutanamide
• 别名: 4-[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]-N,N-dimethyl-4-oxobutanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9201173
• LogD (pH = 7.4): -0.18599676
• Log P: 1.024015
• 摩尔折射率: 99.2523 cm^3
• 极化性: 38.592762 Å^3
• 极化表面积: 43.86 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: 1.25
• LOG S: -2.77
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5