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

• ChemBase编号: 668716
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(C(=O)N2CCC3([C@H]([C@@H](c4c3cccc4)N(C)C)O)CC2)c(ncs1)C
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)c1scnc1C)C
• InChI: InChI=1S/C20H25N3O2S/c1-13-17(26-12-21-13)19(25)23-10-8-20(9-11-23)15-7-5-4-6-14(15)16(18(20)24)22(2)3/h4-7,12,16,18,24H,8-11H2,1-3H3/t16-,18+/m1/s1
• InChIKey: QDXYRJKVQJNOLS-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.914659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7207686
• LogD (pH = 7.4): -0.04943409
• Log P: 1.3737117
• 摩尔折射率: 103.4633 cm^3
• 极化性: 39.57029 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.81
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2