methyl 3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-(morpholin-4-yl)piperidin-3-yl]propanoate

• ChemBase编号: 450196
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]([C@H](N2CCOCC2)CC1)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H32N2O3/c1-26-22(25)7-6-19-16-24(9-8-21(19)23-10-12-27-13-11-23)20-14-17-4-2-3-5-18(17)15-20/h2-5,19-21H,6-16H2,1H3/t19-,21+/m0/s1
• InChIKey: XRWMMSVDMZBFMJ-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-1-(2,3-dihydro-1H-inden-2-yl)-4-(4-morpholinyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8969802
• LogD (pH = 7.4): -0.1923936
• Log P: 2.3053782
• 摩尔折射率: 106.914 cm^3
• 极化性: 41.960403 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -1.92
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5