(1R,5R)-3-[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 434409
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: N1(c2nc(C(=O)N3CCN(CC3)C)cnc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)c1cncc(n1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C20H32N6O/c1-3-6-25-13-16-4-5-17(25)15-26(14-16)19-12-21-11-18(22-19)20(27)24-9-7-23(2)8-10-24/h11-12,16-17H,3-10,13-15H2,1-2H3/t16-,17-/m1/s1
• InChIKey: LLCOIRLORQNGDK-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-{6-[(4-methylpiperazin-1-yl)carbonyl]pyrazin-2-yl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

Provided by Chembridge

• Log P: 1.27
• LOG S: -3.0
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 108.1803 cm^3
• 极化性: 41.009197 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.3212214
• LogD (pH = 7.4): -0.654726
• Log P: 1.0679008