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

• ChemBase编号: 573494
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)O)NC(=O)Cn1ncnc1
• Canonical SMILES: O=C(N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)Cn1cncn1
• InChI: InChI=1S/C17H21N5O2/c23-14(9-22-11-19-10-20-22)21-15-12-3-1-2-4-13(12)17(16(15)24)5-7-18-8-6-17/h1-4,10-11,15-16,18,24H,5-9H2,(H,21,23)/t15-,16+/m1/s1
• InChIKey: RFBOUGWQIGJKFJ-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]-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(1,2,4-triazol-1-yl)acetamide
• 别名: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.549101
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.7916129
• LogD (pH = 7.4): -2.8569582
• Log P: -0.5938738
• 摩尔折射率: 100.5938 cm^3
• 极化性: 34.32948 Å^3
• 极化表面积: 92.07 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: 0.0
• LOG S: -2.9
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 3