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

• ChemBase编号: 585438
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(n(cnn1)CCOC)CN([C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O)C
• Canonical SMILES: COCCn1cnnc1CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)C
• InChI: InChI=1S/C20H29N5O2/c1-24(13-17-23-22-14-25(17)11-12-27-2)18-15-5-3-4-6-16(15)20(19(18)26)7-9-21-10-8-20/h3-6,14,18-19,21,26H,7-13H2,1-2H3/t18-,19+/m1/s1
• InChIKey: SMTAEMXYDGSTQH-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904446
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.338614
• LogD (pH = 7.4): -2.432158
• Log P: -0.1175889
• 摩尔折射率: 106.6937 cm^3
• 极化性: 40.697388 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.9
• LOG S: -0.13
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6