N-[(2R,3R)-1'-(3-chlorothiophene-2-carbonyl)-2-(pyridin-2-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 490445
• 分子式: C26H26ClN3O3S
• 平均质量: 496.02094
• 单一同位素质量: 495.13834039
• SMILES: c1(C(=O)N2CCC3([C@H]([C@@H](c4c3cccc4)NC(=O)C)OCc3ncccc3)CC2)c(ccs1)Cl
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccccn1)CCN(CC2)C(=O)c1sccc1Cl
• InChI: InChI=1S/C26H26ClN3O3S/c1-17(31)29-22-19-7-2-3-8-20(19)26(24(22)33-16-18-6-4-5-12-28-18)10-13-30(14-11-26)25(32)23-21(27)9-15-34-23/h2-9,12,15,22,24H,10-11,13-14,16H2,1H3,(H,29,31)/t22-,24+/m1/s1
• InChIKey: AAXOQCSNWCRIAO-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(3-chlorothiophene-2-carbonyl)-2-(pyridin-2-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R)-1'-(3-chlorothiophene-2-carbonyl)-2-(pyridin-2-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: N-[(2R*,3R*)-1'-[(3-chloro-2-thienyl)carbonyl]-2-(2-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.585545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.194514
• LogD (pH = 7.4): 3.2025468
• Log P: 3.2026527
• 摩尔折射率: 131.6332 cm^3
• 极化性: 50.8959 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -6.19
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5