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

• ChemBase编号: 396260
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: [C@H]1(NC(=O)C(C)C)[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C18H26N2O2/c1-12(2)17(21)20-15-13-6-4-5-7-14(13)18(16(15)22-3)8-10-19-11-9-18/h4-7,12,15-16,19H,8-11H2,1-3H3,(H,20,21)/t15-,16+/m1/s1
• InChIKey: DGGGGAFZNVSMGJ-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.543648
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3422979
• LogD (pH = 7.4): -0.6422406
• Log P: 1.8768595
• 摩尔折射率: 86.97 cm^3
• 极化性: 34.389484 Å^3
• 极化表面积: 50.36 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: 3
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.39
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 3