(2R,3R)-1'-[(2-aminopyridin-3-yl)methyl]-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 842200
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C12(c3c([C@H]([C@@H]1O)OC)cccc3)CCN(Cc1c(nccc1)N)CC2
• Canonical SMILES: CO[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1cccnc1N
• InChI: InChI=1S/C20H25N3O2/c1-25-17-15-6-2-3-7-16(15)20(18(17)24)8-11-23(12-9-20)13-14-5-4-10-22-19(14)21/h2-7,10,17-18,24H,8-9,11-13H2,1H3,(H2,21,22)/t17-,18+/m1/s1
• InChIKey: YNRWPFCHQGXQLW-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.515028
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0934887
• LogD (pH = 7.4): 0.72917855
• Log P: 1.5767528
• 摩尔折射率: 99.4316 cm^3
• 极化性: 38.028603 Å^3
• 极化表面积: 71.61 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: 4
• 质子供体: 2
• Log P: 0.79
• LOG S: -1.34
• 极化表面积: 71.61 Å^2
• 可自由旋转的化学键: 3