N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 788491
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(nc(sc1)CCC)C(=O)N[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: CCCc1scc(n1)C(=O)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C20H25N3O2S/c1-2-5-16-22-15(12-26-16)19(25)23-17-13-6-3-4-7-14(13)20(18(17)24)8-10-21-11-9-20/h3-4,6-7,12,17-18,21,24H,2,5,8-11H2,1H3,(H,23,25)/t17-,18+/m1/s1
• InChIKey: GMXDFDHJDZADFZ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.408902
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0403359
• LogD (pH = 7.4): -0.10585728
• Log P: 2.1571977
• 摩尔折射率: 102.1929 cm^3
• 极化性: 39.568085 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.91
• LOG S: -3.54
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4