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

• ChemBase编号: 574511
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c1(cn(c2c1cccc2)C)C(=O)N[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cn(c3c2cccc3)C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C24H27N3O2/c1-27-15-18(16-7-4-6-10-20(16)27)23(28)26-21-17-8-3-5-9-19(17)24(22(21)29-2)11-13-25-14-12-24/h3-10,15,21-22,25H,11-14H2,1-2H3,(H,26,28)/t21-,22+/m1/s1
• InChIKey: VEXJDIMXHILACU-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]-1-methyl-1H-indole-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1-methylindole-3-carboxamide
• 别名: N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-1-methyl-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.998602
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.40920797
• LogD (pH = 7.4): 0.2908427
• Log P: 2.8099499
• 摩尔折射率: 114.4223 cm^3
• 极化性: 45.23854 Å^3
• 极化表面积: 55.29 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: 2.85
• LOG S: -4.47
• 极化表面积: 55.29 Å^2
• 可自由旋转的化学键: 3