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

• ChemBase编号: 348837
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: [C@H]1(NC(=O)c2nc3c(cc2)cccc3)[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccc3c(n2)cccc3)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C24H25N3O2/c1-29-22-21(17-7-3-4-8-18(17)24(22)12-14-25-15-13-24)27-23(28)20-11-10-16-6-2-5-9-19(16)26-20/h2-11,21-22,25H,12-15H2,1H3,(H,27,28)/t21-,22+/m1/s1
• InChIKey: LKAKVFGLVFEHCZ-YADHBBJMSA-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]quinoline-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]quinoline-2-carboxamide
• 别名: N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.971046
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18814251
• LogD (pH = 7.4): 0.5119541
• Log P: 3.0310168
• 摩尔折射率: 111.9884 cm^3
• 极化性: 44.8913 Å^3
• 极化表面积: 63.25 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: 2
• Log P: 2.8
• LOG S: -4.42
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 3