N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase编号: 452953
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)O)NC(=O)Cn1c(=O)cccc1
• Canonical SMILES: O=C(Cn1ccccc1=O)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C20H23N3O3/c24-16(13-23-12-4-3-7-17(23)25)22-18-14-5-1-2-6-15(14)20(19(18)26)8-10-21-11-9-20/h1-7,12,18-19,21,26H,8-11,13H2,(H,22,24)/t18-,19+/m1/s1
• InChIKey: PSSXYXWEKVAHSS-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]-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(2-oxopyridin-1-yl)acetamide
• 别名: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(2-oxo-1(2H)-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.942415
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.2654617
• LogD (pH = 7.4): -2.331049
• Log P: -0.067922086
• 摩尔折射率: 99.4003 cm^3
• 极化性: 38.000828 Å^3
• 极化表面积: 81.67 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: 0.7
• LOG S: -2.38
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3