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

• ChemBase编号: 321409
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C12(c3c([C@H]([C@@H]1O)OC)cccc3)CCN(C(=O)CNC(=O)C(C)C)CC2
• Canonical SMILES: CO[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)CNC(=O)C(C)C
• InChI: InChI=1S/C20H28N2O4/c1-13(2)19(25)21-12-16(23)22-10-8-20(9-11-22)15-7-5-4-6-14(15)17(26-3)18(20)24/h4-7,13,17-18,24H,8-12H2,1-3H3,(H,21,25)/t17-,18+/m1/s1
• InChIKey: CQANGCUQMHKXIB-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2R,3R)-2-hydroxy-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-oxoethyl}-2-methylpropanamide
• IUPAC传统名: N-{2-[(2R,3R)-2-hydroxy-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-oxoethyl}-2-methylpropanamide
• 别名: N-{2-[(2R*,3R*)-2-hydroxy-3-methoxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl]-2-oxoethyl}-2-methylpropanamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.787702
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.66955376
• LogD (pH = 7.4): 0.66955215
• Log P: 0.66955376
• 摩尔折射率: 98.2381 cm^3
• 极化性: 38.389442 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.82
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4