(2R,3R)-3-(dimethylamino)-1'-[(2,5-dimethylphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 636935
• 分子式: C24H32N2O
• 平均质量: 364.52368
• 单一同位素质量: 364.25146365
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(Cc1c(ccc(c1)C)C)CC2
• Canonical SMILES: Cc1ccc(c(c1)CN1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)N(C)C)C
• InChI: InChI=1S/C24H32N2O/c1-17-9-10-18(2)19(15-17)16-26-13-11-24(12-14-26)21-8-6-5-7-20(21)22(23(24)27)25(3)4/h5-10,15,22-23,27H,11-14,16H2,1-4H3/t22-,23+/m1/s1
• InChIKey: MPTASIYNKONLSO-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-(dimethylamino)-1'-[(2,5-dimethylphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-(dimethylamino)-1'-[(2,5-dimethylphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(dimethylamino)-1'-(2,5-dimethylbenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.905612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0890822
• LogD (pH = 7.4): 1.0174146
• Log P: 4.1213565
• 摩尔折射率: 113.6326 cm^3
• 极化性: 44.050343 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.15
• LOG S: -4.39
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3