(1S,5R)-6-(3-methylbenzoyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 552288
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: N1(C(=O)c2cc(ccc2)C)[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2
• Canonical SMILES: Cc1cccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C21H23N3O2/c1-15-5-4-6-17(11-15)20(25)24-13-16-8-9-18(24)14-23(12-16)21(26)19-7-2-3-10-22-19/h2-7,10-11,16,18H,8-9,12-14H2,1H3/t16-,18+/m0/s1
• InChIKey: CCTLZDNBNVPAMP-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbenzoyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-methylbenzoyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-methylbenzoyl)-3-(2-pyridinylcarbonyl)-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): 2.4510963
• LogD (pH = 7.4): 2.4511118
• Log P: 2.451112
• 摩尔折射率: 100.2553 cm^3
• 极化性: 37.892746 Å^3
• 极化表面积: 53.51 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: 0.82
• LOG S: -2.45
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2