N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 660761
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: c1(nc2n(c1)ccs2)C(=O)N[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cn3c(n2)scc3)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C20H22N4O2S/c1-26-17-16(23-18(25)15-12-24-10-11-27-19(24)22-15)13-4-2-3-5-14(13)20(17)6-8-21-9-7-20/h2-5,10-12,16-17,21H,6-9H2,1H3,(H,23,25)/t16-,17+/m1/s1
• InChIKey: HHZWHUSRFGEGRC-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.378113
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5258107
• LogD (pH = 7.4): -0.8255526
• Log P: 1.6933671
• 摩尔折射率: 115.5215 cm^3
• 极化性: 39.911762 Å^3
• 极化表面积: 67.66 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: 2
• Log P: 3.0
• LOG S: -4.55
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 3