(1R,5R)-3-(3-methylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 709436
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: N1(C(=O)c2cc(ccc2)C)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C18H26N2O/c1-3-9-19-11-15-7-8-17(19)13-20(12-15)18(21)16-6-4-5-14(2)10-16/h4-6,10,15,17H,3,7-9,11-13H2,1-2H3/t15-,17-/m1/s1
• InChIKey: HUIQYSNBFCDKAG-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(3-methylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(3-methylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(3-methylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.084558085
• LogD (pH = 7.4): 1.5389187
• Log P: 3.0811956
• 摩尔折射率: 87.1151 cm^3
• 极化性: 33.41766 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.57
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3