1-{[(3S,4S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-hydroxypiperidin-4-yl]methyl}-3,3-diethylurea

• ChemBase编号: 773961
• 分子式: C18H31N3O3
• 平均质量: 337.45704
• 单一同位素质量: 337.23654187
• SMILES: c1(oc(c(c1)C)C)CN1C[C@H]([C@H](CNC(=O)N(CC)CC)CC1)O
• Canonical SMILES: CCN(C(=O)NC[C@@H]1CCN(C[C@H]1O)Cc1oc(c(c1)C)C)CC
• InChI: InChI=1S/C18H31N3O3/c1-5-21(6-2)18(23)19-10-15-7-8-20(12-17(15)22)11-16-9-13(3)14(4)24-16/h9,15,17,22H,5-8,10-12H2,1-4H3,(H,19,23)/t15-,17+/m0/s1
• InChIKey: WVMDDEWVICPYIS-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3S,4S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-hydroxypiperidin-4-yl]methyl}-3,3-diethylurea
• IUPAC传统名: 1-{[(3S,4S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-hydroxypiperidin-4-yl]methyl}-3,3-diethylurea
• 别名: N'-({(3S*,4S*)-1-[(4,5-dimethyl-2-furyl)methyl]-3-hydroxypiperidin-4-yl}methyl)-N,N-diethylurea

理论计算性质

JChem

• Acid pKa: 14.393785
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6353008
• LogD (pH = 7.4): 0.13851564
• Log P: 0.9725727
• 摩尔折射率: 96.0561 cm^3
• 极化性: 36.59081 Å^3
• 极化表面积: 68.95 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: 4
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.49
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 6