2-hydroxy-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide

• ChemBase编号: 462809
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: [C@H]1(NC(=O)c2c(nccc2)O)[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cccnc2O)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C20H23N3O3/c1-26-17-16(23-19(25)14-6-4-10-22-18(14)24)13-5-2-3-7-15(13)20(17)8-11-21-12-9-20/h2-7,10,16-17,21H,8-9,11-12H2,1H3,(H,22,24)(H,23,25)/t16-,17+/m1/s1
• InChIKey: WDAYIZMTLNFEDG-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.319272
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0050786
• LogD (pH = 7.4): -0.25881684
• Log P: 1.6843442
• 摩尔折射率: 98.5766 cm^3
• 极化性: 37.958527 Å^3
• 极化表面积: 83.48 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: 5
• 质子供体: 3
• Log P: 1.37
• LOG S: -2.95
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 3