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

• ChemBase编号: 493213
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)O)NC(=O)CCOC
• Canonical SMILES: COCCC(=O)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C17H24N2O3/c1-22-11-6-14(20)19-15-12-4-2-3-5-13(12)17(16(15)21)7-9-18-10-8-17/h2-5,15-16,18,21H,6-11H2,1H3,(H,19,20)/t15-,16+/m1/s1
• InChIKey: OPBDRDKFAPWEIA-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.279732
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.1444392
• LogD (pH = 7.4): -2.2100399
• Log P: 0.05310212
• 摩尔折射率: 84.1702 cm^3
• 极化性: 33.16961 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.89
• LOG S: -2.18
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4