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

• ChemBase编号: 407553
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCC2(c3c([C@H]([C@@H]2O)N)cccc3)CC1
• Canonical SMILES: O[C@H]1[C@H](N)c2c(C31CCN(CC3)C(=O)c1sc(nc1C)C(C)C)cccc2
• InChI: InChI=1S/C21H27N3O2S/c1-12(2)19-23-13(3)17(27-19)20(26)24-10-8-21(9-11-24)15-7-5-4-6-14(15)16(22)18(21)25/h4-7,12,16,18,25H,8-11,22H2,1-3H3/t16-,18+/m1/s1
• InChIKey: IYDBHADSTWZLAB-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-[(2-isopropyl-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: 13.9285965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0069094
• LogD (pH = 7.4): 0.22481193
• Log P: 1.9246702
• 摩尔折射率: 107.0361 cm^3
• 极化性: 41.32837 Å^3
• 极化表面积: 79.45 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: 2
• Log P: 1.31
• LOG S: -3.13
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 2