1-[(2R,3R)-3-{[2-(dimethylamino)ethyl](methyl)amino}-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-methoxyethan-1-one

• ChemBase编号: 742053
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CCN(C)C)C)O)CCN(C(=O)COC)CC2
• Canonical SMILES: COCC(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N(CCN(C)C)C
• InChI: InChI=1S/C21H33N3O3/c1-22(2)13-14-23(3)19-16-7-5-6-8-17(16)21(20(19)26)9-11-24(12-10-21)18(25)15-27-4/h5-8,19-20,26H,9-15H2,1-4H3/t19-,20+/m1/s1
• InChIKey: LUMUZCVVDQAVPW-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R)-3-{[2-(dimethylamino)ethyl](methyl)amino}-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-{[2-(dimethylamino)ethyl](methyl)amino}-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-methoxyethanone
• 别名: (2R*,3R*)-3-[[2-(dimethylamino)ethyl](methyl)amino]-1'-(methoxyacetyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.914143
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0577445
• LogD (pH = 7.4): -1.4595523
• Log P: 0.4414579
• 摩尔折射率: 107.6813 cm^3
• 极化性: 42.059597 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.61
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6