N-[(2R,3R)-2-methoxy-1'-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide

• ChemBase编号: 705673
• 分子式: C27H27N3O3S
• 平均质量: 473.58658
• 单一同位素质量: 473.17731274
• SMILES: C12(c3c([C@@H](NC(=O)c4ncccc4)[C@@H]1OC)cccc3)CCN(C(=O)/C=C/c1sccc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccn2)c2c(C31CCN(CC3)C(=O)/C=C/c1cccs1)cccc2
• InChI: InChI=1S/C27H27N3O3S/c1-33-25-24(29-26(32)22-10-4-5-15-28-22)20-8-2-3-9-21(20)27(25)13-16-30(17-14-27)23(31)12-11-19-7-6-18-34-19/h2-12,15,18,24-25H,13-14,16-17H2,1H3,(H,29,32)/b12-11+/t24-,25+/m1/s1
• InChIKey: CITUIJJTXKOPIY-FOPYESIOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• 别名: N-{(2R*,3R*)-2-methoxy-1'-[(2E)-3-(2-thienyl)-2-propenoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.582302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5379279
• LogD (pH = 7.4): 3.5379426
• Log P: 3.5379455
• 摩尔折射率: 132.7822 cm^3
• 极化性: 50.638466 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -6.73
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4