(1R,5R)-6-(cyclopropylmethyl)-3-(2,5-dimethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 528052
• 分子式: C20H28N2O
• 平均质量: 312.44912
• 单一同位素质量: 312.22016353
• SMILES: N1(C(=O)c2c(ccc(c2)C)C)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)C
• InChI: InChI=1S/C20H28N2O/c1-14-3-4-15(2)19(9-14)20(23)22-12-17-7-8-18(13-22)21(11-17)10-16-5-6-16/h3-4,9,16-18H,5-8,10-13H2,1-2H3/t17-,18-/m1/s1
• InChIKey: LFNGLDYZICARHG-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-(2,5-dimethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-(2,5-dimethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-(2,5-dimethylbenzoyl)-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): 0.251313
• LogD (pH = 7.4): 1.7993677
• Log P: 3.495864
• 摩尔折射率: 94.8257 cm^3
• 极化性: 36.294548 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: 2.96
• LOG S: -4.01
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3