1-[(2R,3R)-3-[butyl(methyl)amino]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-hydroxy-2-methylpropan-1-one

• ChemBase编号: 372821
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CCCC)C)O)CCN(C(=O)C(O)(C)C)CC2
• Canonical SMILES: CCCCN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)C(O)(C)C)C
• InChI: InChI=1S/C22H34N2O3/c1-5-6-13-23(4)18-16-9-7-8-10-17(16)22(19(18)25)11-14-24(15-12-22)20(26)21(2,3)27/h7-10,18-19,25,27H,5-6,11-15H2,1-4H3/t18-,19+/m1/s1
• InChIKey: VLPREGDBUGBDHA-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R)-3-[butyl(methyl)amino]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-hydroxy-2-methylpropan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-[butyl(methyl)amino]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-hydroxy-2-methylpropan-1-one
• 别名: (2R*,3R*)-3-[butyl(methyl)amino]-1'-(2-hydroxy-2-methylpropanoyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.209934
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2574736
• LogD (pH = 7.4): 0.0899713
• Log P: 2.1051161
• 摩尔折射率: 107.9918 cm^3
• 极化性: 42.301506 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -4.01
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5