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

• ChemBase编号: 660165
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)c2n(ccc2)C)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: Cn1cccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C18H27N3O2/c1-19-8-2-3-17(19)18(22)21-12-14-4-5-16(21)13-20(11-14)15-6-9-23-10-7-15/h2-3,8,14-16H,4-7,9-13H2,1H3/t14-,16+/m0/s1
• InChIKey: RFTAHVJKFIVGRY-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-methyl-1H-pyrrole-2-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-methylpyrrole-2-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-methyl-1H-pyrrol-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: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4679618
• LogD (pH = 7.4): -1.0711861
• Log P: 0.87319136
• 摩尔折射率: 90.8098 cm^3
• 极化性: 34.76782 Å^3
• 极化表面积: 37.71 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: 1.62
• LOG S: -2.9
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 2