(2R,3R)-3-(dimethylamino)-1'-(thiophene-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 570258
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(C(=O)c1cscc1)CC2
• Canonical SMILES: O=C(c1ccsc1)N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)N(C)C
• InChI: InChI=1S/C20H24N2O2S/c1-21(2)17-15-5-3-4-6-16(15)20(18(17)23)8-10-22(11-9-20)19(24)14-7-12-25-13-14/h3-7,12-13,17-18,23H,8-11H2,1-2H3/t17-,18+/m1/s1
• InChIKey: QDHLNONWNPGMIA-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-(dimethylamino)-1'-(thiophene-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-(dimethylamino)-1'-(thiophene-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(dimethylamino)-1'-(3-thienylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.914659
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.862915
• LogD (pH = 7.4): 0.8084057
• Log P: 2.2315514
• 摩尔折射率: 100.9851 cm^3
• 极化性: 38.672554 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.17
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2