N-[(2R,3R)-2-(2-methoxyethoxy)-1'-(1,3-thiazol-2-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 701596
• 分子式: C23H31N3O3S
• 平均质量: 429.57554
• 单一同位素质量: 429.20861287
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(Cc1nccs1)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1nccs1)cccc2
• InChI: InChI=1S/C23H31N3O3S/c1-3-19(27)25-21-17-6-4-5-7-18(17)23(22(21)29-14-13-28-2)8-11-26(12-9-23)16-20-24-10-15-30-20/h4-7,10,15,21-22H,3,8-9,11-14,16H2,1-2H3,(H,25,27)/t21-,22+/m1/s1
• InChIKey: NSGAHRAORMPRNQ-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-(1,3-thiazol-2-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-(1,3-thiazol-2-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-[(2R*,3R*)-2-(2-methoxyethoxy)-1'-(1,3-thiazol-2-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.018971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.019656312
• LogD (pH = 7.4): 1.7010447
• Log P: 2.126378
• 摩尔折射率: 117.8817 cm^3
• 极化性: 46.14233 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.5
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6