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

• ChemBase编号: 787724
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(n(c(cn1)CN[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O)C)SC
• Canonical SMILES: CSc1ncc(n1C)CN[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C19H26N4OS/c1-23-13(12-22-18(23)25-2)11-21-16-14-5-3-4-6-15(14)19(17(16)24)7-9-20-10-8-19/h3-6,12,16-17,20-21,24H,7-11H2,1-2H3/t16-,17+/m1/s1
• InChIKey: RJTOKXOZZXFWOS-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.91153
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.7579663
• LogD (pH = 7.4): -1.110629
• Log P: 1.6660922
• 摩尔折射率: 102.922 cm^3
• 极化性: 40.26522 Å^3
• 极化表面积: 62.11 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 3
• Log P: 1.6
• LOG S: -2.17
• 极化表面积: 62.11 Å^2