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

• ChemBase编号: 543669
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(Cc1nonc1C)C)O)CCNCC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)Cc1nonc1C
• InChI: InChI=1S/C18H24N4O2/c1-12-15(21-24-20-12)11-22(2)16-13-5-3-4-6-14(13)18(17(16)23)7-9-19-10-8-18/h3-6,16-17,19,23H,7-11H2,1-2H3/t16-,17+/m1/s1
• InChIKey: CMACIJRPWUIVOR-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904508
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9511738
• LogD (pH = 7.4): -1.8387634
• Log P: 0.51315314
• 摩尔折射率: 92.6954 cm^3
• 极化性: 35.503212 Å^3
• 极化表面积: 74.42 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: 6
• 质子供体: 2
• Log P: 0.92
• LOG S: -1.38
• 极化表面积: 74.42 Å^2
• 可自由旋转的化学键: 3