5-({[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]amino}methyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 706402
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C12(c3c([C@H]([C@@H]1O)NCc1oc(C(=O)NC)cc1)cccc3)CCNCC2
• Canonical SMILES: CNC(=O)c1ccc(o1)CN[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C20H25N3O3/c1-21-19(25)16-7-6-13(26-16)12-23-17-14-4-2-3-5-15(14)20(18(17)24)8-10-22-11-9-20/h2-7,17-18,22-24H,8-12H2,1H3,(H,21,25)/t17-,18+/m1/s1
• InChIKey: BCLZSUVRJNJDTJ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]amino}methyl)-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-{[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-ylamino]methyl}-N-methylfuran-2-carboxamide
• 别名: 5-({[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]amino}methyl)-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.555449
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -4.3626747
• LogD (pH = 7.4): -2.0407472
• Log P: 0.38298196
• 摩尔折射率: 99.2043 cm^3
• 极化性: 38.331326 Å^3
• 极化表面积: 86.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.65
• LOG S: -2.35
• 极化表面积: 86.53 Å^2
• 可自由旋转的化学键: 4