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

• ChemBase编号: 594021
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(Cc1sc(nc1C)C)CC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1sc(nc1C)C)C
• InChI: InChI=1S/C21H29N3OS/c1-14-18(26-15(2)22-14)13-24-11-9-21(10-12-24)17-8-6-5-7-16(17)19(20(21)25)23(3)4/h5-8,19-20,25H,9-13H2,1-4H3/t19-,20+/m1/s1
• InChIKey: OSXONFFMTSRGNO-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.905602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.058938
• LogD (pH = 7.4): -0.7269663
• Log P: 2.1401808
• 摩尔折射率: 107.5749 cm^3
• 极化性: 41.757668 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.03
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3