2-ethyl-1-[(2R,3R)-2-hydroxy-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]butan-1-one

• ChemBase编号: 558340
• 分子式: C20H29NO3
• 平均质量: 331.44916
• 单一同位素质量: 331.21474379
• SMILES: C12(c3c([C@H]([C@@H]1O)OC)cccc3)CCN(C(=O)C(CC)CC)CC2
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)OC)CC
• InChI: InChI=1S/C20H29NO3/c1-4-14(5-2)19(23)21-12-10-20(11-13-21)16-9-7-6-8-15(16)17(24-3)18(20)22/h6-9,14,17-18,22H,4-5,10-13H2,1-3H3/t17-,18+/m1/s1
• InChIKey: GHCDZQLHKLNWSN-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-[(2R,3R)-2-hydroxy-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]butan-1-one
• IUPAC传统名: 2-ethyl-1-[(2R,3R)-2-hydroxy-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]butan-1-one
• 别名: (2R*,3R*)-1'-(2-ethylbutanoyl)-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.524125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6639736
• LogD (pH = 7.4): 2.663974
• Log P: 2.6639743
• 摩尔折射率: 94.6366 cm^3
• 极化性: 37.161922 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.14
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4