methyl 4-[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-4-oxobutanoate

• ChemBase编号: 748133
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(C(=O)CCC(=O)OC)CC2
• Canonical SMILES: COC(=O)CCC(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N(C)C
• InChI: InChI=1S/C20H28N2O4/c1-21(2)18-14-6-4-5-7-15(14)20(19(18)25)10-12-22(13-11-20)16(23)8-9-17(24)26-3/h4-7,18-19,25H,8-13H2,1-3H3/t18-,19+/m1/s1
• InChIKey: UCTVBYPSGQLYME-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-4-oxobutanoate
• IUPAC传统名: methyl 4-[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-4-oxobutanoate
• 别名: methyl 4-[(2R*,3R*)-3-(dimethylamino)-2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl]-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 13.9146595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5267746
• LogD (pH = 7.4): -0.8554539
• Log P: 0.56769174
• 摩尔折射率: 98.8712 cm^3
• 极化性: 38.774696 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.52
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5