(2R,3R)-3-({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 846762
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: c1(n(nnn1)C)SCCN[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: O[C@H]1[C@H](NCCSc2nnnn2C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C17H24N6OS/c1-23-16(20-21-22-23)25-11-10-19-14-12-4-2-3-5-13(12)17(15(14)24)6-8-18-9-7-17/h2-5,14-15,18-19,24H,6-11H2,1H3/t14-,15+/m1/s1
• InChIKey: ZILWMULXMDVJQR-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-({2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-({2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}amino)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.912069
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.286217
• LogD (pH = 7.4): -2.7571075
• Log P: 0.8379132
• 摩尔折射率: 112.3492 cm^3
• 极化性: 38.53487 Å^3
• 极化表面积: 87.89 Å^2
• 可自由旋转的化学键: 5
• 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: -1.77
• 极化表面积: 87.89 Å^2
• 可自由旋转的化学键: 5