1-{3-[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl]phenyl}ethan-1-one

• ChemBase编号: 852851
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(Cc1cc(C(=O)C)ccc1)CC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C24H30N2O2/c1-17(27)19-8-6-7-18(15-19)16-26-13-11-24(12-14-26)21-10-5-4-9-20(21)22(23(24)28)25(2)3/h4-10,15,22-23,28H,11-14,16H2,1-3H3/t22-,23+/m1/s1
• InChIKey: QCZBDYVAWNCAKN-PKTZIBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.90257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.527902
• LogD (pH = 7.4): 0.7827701
• Log P: 2.6521611
• 摩尔折射率: 113.953 cm^3
• 极化性: 44.22257 Å^3
• 极化表面积: 43.78 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.21
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4