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

• ChemBase编号: 420810
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: N1(C(=O)c2cc(ccc2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Cc1cccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C21H25N3O/c1-16-5-4-6-18(11-16)21(25)24-13-17-8-9-20(24)15-23(12-17)14-19-7-2-3-10-22-19/h2-7,10-11,17,20H,8-9,12-15H2,1H3/t17-,20+/m0/s1
• InChIKey: NPZONGPHWDBHND-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbenzoyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-methylbenzoyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-methylbenzoyl)-3-(pyridin-2-ylmethyl)-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): 1.2448114
• LogD (pH = 7.4): 2.6334445
• Log P: 2.790138
• 摩尔折射率: 99.776 cm^3
• 极化性: 38.427643 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.6
• LOG S: -1.71
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3