N-[(2R,3R)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2,2-dimethylpropanamide

• ChemBase编号: 395179
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: [C@H]1(NC(=O)C(C)(C)C)[C@@H](C2(c3c1cccc3)CCNCC2)OCCOC
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)(C)C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H32N2O3/c1-20(2,3)19(24)23-17-15-7-5-6-8-16(15)21(9-11-22-12-10-21)18(17)26-14-13-25-4/h5-8,17-18,22H,9-14H2,1-4H3,(H,23,24)/t17-,18+/m1/s1
• InChIKey: AKPZAIQVZNKDHZ-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.46174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8332591
• LogD (pH = 7.4): -0.13320003
• Log P: 2.3858984
• 摩尔折射率: 102.5145 cm^3
• 极化性: 40.60521 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.8
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 6