1-{[(3S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-3-hydroxypiperidin-4-yl]methyl}-3,3-diethylurea

• ChemBase编号: 669527
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@H]([C@H](CNC(=O)N(CC)CC)CC1)O
• Canonical SMILES: CCN(C(=O)NC[C@@H]1CCN(C[C@H]1O)C1Cc2c(C1)cccc2)CC
• InChI: InChI=1S/C20H31N3O2/c1-3-22(4-2)20(25)21-13-17-9-10-23(14-19(17)24)18-11-15-7-5-6-8-16(15)12-18/h5-8,17-19,24H,3-4,9-14H2,1-2H3,(H,21,25)/t17-,19+/m0/s1
• InChIKey: HYYOGMFKCKZBBE-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-3-hydroxypiperidin-4-yl]methyl}-3,3-diethylurea
• IUPAC传统名: 1-{[(3S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-3-hydroxypiperidin-4-yl]methyl}-3,3-diethylurea
• 别名: N'-{[(3S*,4S*)-1-(2,3-dihydro-1H-inden-2-yl)-3-hydroxypiperidin-4-yl]methyl}-N,N-diethylurea

理论计算性质

JChem

• Acid pKa: 14.4968605
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7068774
• LogD (pH = 7.4): -0.22582564
• Log P: 1.5876602
• 摩尔折射率: 101.2091 cm^3
• 极化性: 38.98552 Å^3
• 极化表面积: 55.81 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: 3
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.15
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5