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

• ChemBase编号: 698431
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: C12(c3c([C@H]([C@@H]1O)NCCCn1nncc1)cccc3)CCNCC2
• Canonical SMILES: O[C@H]1[C@H](NCCCn2nncc2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C18H25N5O/c24-17-16(20-8-3-12-23-13-11-21-22-23)14-4-1-2-5-15(14)18(17)6-9-19-10-7-18/h1-2,4-5,11,13,16-17,19-20,24H,3,6-10,12H2/t16-,17+/m1/s1
• InChIKey: SKKQVUUUKUJVAG-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.912293
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.8306694
• LogD (pH = 7.4): -3.6881855
• Log P: 0.51260954
• 摩尔折射率: 104.563 cm^3
• 极化性: 36.317425 Å^3
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.63
• LOG S: -1.12
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 5