(2R,3R)-3-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 851809
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1(nnc(c1)COC)[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: COCc1nnn(c1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C17H22N4O2/c1-23-11-12-10-21(20-19-12)15-13-4-2-3-5-14(13)17(16(15)22)6-8-18-9-7-17/h2-5,10,15-16,18,22H,6-9,11H2,1H3/t15-,16+/m1/s1
• InChIKey: HJMIEOPBKREWBI-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.763451
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4233878
• LogD (pH = 7.4): -1.4901905
• Log P: 0.7743018
• 摩尔折射率: 98.0181 cm^3
• 极化性: 33.64438 Å^3
• 极化表面积: 72.2 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: 2
• Log P: 0.46
• LOG S: -0.88
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 3