N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 523742
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: O[C@H]1[C@H](NC(=O)c2c(C)cc(n(c2=O)C)C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C22H27N3O3/c1-13-12-14(2)25(3)21(28)17(13)20(27)24-18-15-6-4-5-7-16(15)22(19(18)26)8-10-23-11-9-22/h4-7,12,18-19,23,26H,8-11H2,1-3H3,(H,24,27)/t18-,19+/m1/s1
• InChIKey: WPWUPUCSIZUVCZ-MOPGFXCFSA-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]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1,4,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-1,4,6-trimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.924197
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.7107677
• LogD (pH = 7.4): -1.7763511
• Log P: 0.48677167
• 摩尔折射率: 109.4911 cm^3
• 极化性: 41.680824 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.94
• LOG S: -2.78
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 2