(1R,5R)-3-(2-methoxy-4-methylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 854313
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)c2c(cc(cc2)C)OC)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(cc1OC)C
• InChI: InChI=1S/C19H28N2O2/c1-4-9-20-11-15-6-7-16(20)13-21(12-15)19(22)17-8-5-14(2)10-18(17)23-3/h5,8,10,15-16H,4,6-7,9,11-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: ANFRWUPDUUIJOD-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(2-methoxy-4-methylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(2-methoxy-4-methylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(2-methoxy-4-methylbenzoyl)-6-propyl-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): -0.18412447
• LogD (pH = 7.4): 1.4794596
• Log P: 2.9235244
• 摩尔折射率: 93.5783 cm^3
• 极化性: 35.92792 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.02
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4