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

• ChemBase编号: 421806
• 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)c2cc3c(nc2)cccc3)[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cnc3c(c2)cccc3)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C24H25N3O2/c1-29-22-21(18-7-3-4-8-19(18)24(22)10-12-25-13-11-24)27-23(28)17-14-16-6-2-5-9-20(16)26-15-17/h2-9,14-15,21-22,25H,10-13H2,1H3,(H,27,28)/t21-,22+/m1/s1
• InChIKey: GSNUEJWBDQKYAW-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-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]quinoline-3-carboxamide
• 别名: N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.899763
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5753654
• LogD (pH = 7.4): 0.12604311
• Log P: 2.6451666
• 摩尔折射率: 112.3604 cm^3
• 极化性: 44.88679 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: 2.81
• LOG S: -4.42
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 3