2-methoxy-N-[(2R,3R)-2-methoxy-1'-(1,3-thiazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide

• ChemBase编号: 384654
• 分子式: C26H27N3O4S
• 平均质量: 477.57528
• 单一同位素质量: 477.17222736
• SMILES: C12(c3c([C@@H](NC(=O)c4c(OC)cccc4)[C@@H]1OC)cccc3)CCN(C(=O)c1ncsc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccc2OC)c2c(C31CCN(CC3)C(=O)c1cscn1)cccc2
• InChI: InChI=1S/C26H27N3O4S/c1-32-21-10-6-4-8-18(21)24(30)28-22-17-7-3-5-9-19(17)26(23(22)33-2)11-13-29(14-12-26)25(31)20-15-34-16-27-20/h3-10,15-16,22-23H,11-14H2,1-2H3,(H,28,30)/t22-,23+/m1/s1
• InChIKey: JPHVIHCDJSYCNQ-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(2R,3R)-2-methoxy-1'-(1,3-thiazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• IUPAC传统名: 2-methoxy-N-[(2R,3R)-2-methoxy-1'-(1,3-thiazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• 别名: 2-methoxy-N-[(2R*,3R*)-2-methoxy-1'-(1,3-thiazol-4-ylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.1784315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8386
• LogD (pH = 7.4): 2.8386004
• Log P: 2.8386004
• 摩尔折射率: 129.9751 cm^3
• 极化性: 49.481205 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -5.71
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 3