(1S,5R)-6-(5-methylpyrazine-2-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 699321
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)c2ncc(nc2)C)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C18H26N4O2/c1-13-8-20-17(9-19-13)18(23)22-11-14-2-3-16(22)12-21(10-14)15-4-6-24-7-5-15/h8-9,14-16H,2-7,10-12H2,1H3/t14-,16+/m0/s1
• InChIKey: SXFZGVGRCYJMED-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-methylpyrazine-2-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-methylpyrazine-2-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-methylpyrazin-2-yl)carbonyl]-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.5243034
• LogD (pH = 7.4): -1.9897308
• Log P: -0.26849428
• 摩尔折射率: 91.1825 cm^3
• 极化性: 35.287247 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.22
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2