N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]acetamide

• ChemBase编号: 840478
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: c1(n(nnn1)C)SCC(=O)N[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: O=C(N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)CSc1nnnn1C
• InChI: InChI=1S/C17H22N6O2S/c1-23-16(20-21-22-23)26-10-13(24)19-14-11-4-2-3-5-12(11)17(15(14)25)6-8-18-9-7-17/h2-5,14-15,18,25H,6-10H2,1H3,(H,19,24)/t14-,15+/m1/s1
• InChIKey: MSWJEXXUKJWVNU-CABCVRRESA-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-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]acetamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]acetamide
• 别名: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-[(1-methyl-1H-tetrazol-5-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 12.6488285
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.1521518
• LogD (pH = 7.4): -2.2177157
• Log P: 0.045384906
• 摩尔折射率: 112.3727 cm^3
• 极化性: 38.33028 Å^3
• 极化表面积: 104.96 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: 6
• 质子供体: 3
• Log P: 1.11
• LOG S: -2.88
• 极化表面积: 104.96 Å^2
• 可自由旋转的化学键: 4