N-benzyl-3-[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-methylpropanamide

• ChemBase编号: 736754
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: N1([C@H]2CN(CCC(=O)N(Cc3ccccc3)C)C[C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: CN(C(=O)CCN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)Cc1ccccc1
• InChI: InChI=1S/C23H35N3O/c1-24(14-19-6-3-2-4-7-19)23(27)12-13-25-15-21-10-11-22(18-25)26(17-21)16-20-8-5-9-20/h2-4,6-7,20-22H,5,8-18H2,1H3/t21-,22+/m0/s1
• InChIKey: XRYQFHMYPRRCSZ-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1817465
• LogD (pH = 7.4): 1.1544094
• Log P: 2.9123998
• 摩尔折射率: 111.4148 cm^3
• 极化性: 43.730015 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.62
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7