N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxy-2-methylpropanamide

• ChemBase编号: 348532
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: [C@H]1(NC(=O)C(OC)(C)C)[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: COC(C(=O)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)(C)C
• InChI: InChI=1S/C18H26N2O3/c1-17(2,23-3)16(22)20-14-12-6-4-5-7-13(12)18(15(14)21)8-10-19-11-9-18/h4-7,14-15,19,21H,8-11H2,1-3H3,(H,20,22)/t14-,15+/m1/s1
• InChIKey: LNPARZVQIMMLQV-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxy-2-methylpropanamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxy-2-methylpropanamide
• 别名: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methoxy-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.810211
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.3799186
• LogD (pH = 7.4): -1.4454939
• Log P: 0.8176195
• 摩尔折射率: 88.678 cm^3
• 极化性: 35.009426 Å^3
• 极化表面积: 70.59 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: 3
• Log P: 1.47
• LOG S: -2.78
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3