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

• ChemBase编号: 693518
• 分子式: C26H29N3O3S
• 平均质量: 463.59176
• 单一同位素质量: 463.1929628
• SMILES: C12(c3c([C@@H](NC(=O)c4c(OC)cccc4)[C@@H]1OC)cccc3)CCN(Cc1nccs1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccc2OC)c2c(C31CCN(CC3)Cc1nccs1)cccc2
• InChI: InChI=1S/C26H29N3O3S/c1-31-21-10-6-4-8-19(21)25(30)28-23-18-7-3-5-9-20(18)26(24(23)32-2)11-14-29(15-12-26)17-22-27-13-16-33-22/h3-10,13,16,23-24H,11-12,14-15,17H2,1-2H3,(H,28,30)/t23-,24+/m1/s1
• InChIKey: OGTFCXRHJMNWSV-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(2R,3R)-2-methoxy-1'-(1,3-thiazol-2-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• IUPAC传统名: 2-methoxy-N-[(2R,3R)-2-methoxy-1'-(1,3-thiazol-2-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• 别名: 2-methoxy-N-[(2R*,3R*)-2-methoxy-1'-(1,3-thiazol-2-ylmethyl)-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): 1.0626109
• LogD (pH = 7.4): 2.7439964
• Log P: 3.1693208
• 摩尔折射率: 129.345 cm^3
• 极化性: 49.97313 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.64
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4