(1S,5R)-3-benzyl-6-(4-methylpiperazine-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 546104
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: N1(C(=O)N2CCN(CC2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C20H30N4O/c1-21-9-11-23(12-10-21)20(25)24-15-18-7-8-19(24)16-22(14-18)13-17-5-3-2-4-6-17/h2-6,18-19H,7-16H2,1H3/t18-,19+/m0/s1
• InChIKey: CSQGJWKJBJYGJV-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzyl-6-(4-methylpiperazine-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzyl-6-(4-methylpiperazine-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzyl-6-[(4-methyl-1-piperazinyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8939939
• LogD (pH = 7.4): 0.1133855
• Log P: 1.5196688
• 摩尔折射率: 101.2636 cm^3
• 极化性: 39.32318 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.63
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 2