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

• ChemBase编号: 629613
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CC)C)O)CCN(C(=O)c1ncsc1)CC2
• Canonical SMILES: CCN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)c1cscn1)C
• InChI: InChI=1S/C20H25N3O2S/c1-3-22(2)17-14-6-4-5-7-15(14)20(18(17)24)8-10-23(11-9-20)19(25)16-12-26-13-21-16/h4-7,12-13,17-18,24H,3,8-11H2,1-2H3/t17-,18+/m1/s1
• InChIKey: ZPGSEXUCSSNKMT-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.91426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3876642
• LogD (pH = 7.4): 0.16535722
• Log P: 1.8525604
• 摩尔折射率: 103.4643 cm^3
• 极化性: 39.64847 Å^3
• 极化表面积: 56.67 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: 1.09
• LOG S: -2.84
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3