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

• ChemBase编号: 505912
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1(nnc(c1)CN(C)C)[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: CN(Cc1nnn(c1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)C
• InChI: InChI=1S/C18H25N5O/c1-22(2)11-13-12-23(21-20-13)16-14-5-3-4-6-15(14)18(17(16)24)7-9-19-10-8-18/h3-6,12,16-17,19,24H,7-11H2,1-2H3/t16-,17+/m1/s1
• InChIKey: ZXJXLLDHFKPRSX-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-{4-[(dimethylamino)methyl]-1H-1,2,3-triazol-1-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-{4-[(dimethylamino)methyl]-1,2,3-triazol-1-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-{4-[(dimethylamino)methyl]-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: 13.763559
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7386656
• LogD (pH = 7.4): -1.535879
• Log P: 0.8399219
• 摩尔折射率: 104.9937 cm^3
• 极化性: 36.31339 Å^3
• 极化表面积: 66.21 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: 0.48
• LOG S: -0.99
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 3