(1S,4S)-2-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 397488
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: N1(C(=O)c2c(OC3CCN(CC3)C3CCCC3)ccc(c2)OC)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1C[C@@H]2C[C@@H]1CC2)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H34N2O3/c1-28-21-8-9-23(22(15-21)24(27)26-16-17-6-7-19(26)14-17)29-20-10-12-25(13-11-20)18-4-2-3-5-18/h8-9,15,17-20H,2-7,10-14,16H2,1H3/t17-,19-/m0/s1
• InChIKey: SWBMHIBHJJBRIO-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-{2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxybenzoyl}-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.23372348
• LogD (pH = 7.4): 1.0872998
• Log P: 3.1389768
• 摩尔折射率: 114.2727 cm^3
• 极化性: 44.43044 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.73
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4