N-[(2R,3R)-2-ethoxy-1'-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide

• ChemBase编号: 466365
• 分子式: C30H32N4O3
• 平均质量: 496.60008
• 单一同位素质量: 496.2474409
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OCC)cccc3)CCN(Cc1n(ccc1)c1cnccc1)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)Cc1cccn1c1cccnc1)cccc2
• InChI: InChI=1S/C30H32N4O3/c1-2-36-28-27(32-29(35)26-12-7-19-37-26)24-10-3-4-11-25(24)30(28)13-17-33(18-14-30)21-23-9-6-16-34(23)22-8-5-15-31-20-22/h3-12,15-16,19-20,27-28H,2,13-14,17-18,21H2,1H3,(H,32,35)/t27-,28+/m1/s1
• InChIKey: PBSJRFZGBHPXDN-IZLXSDGUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-ethoxy-1'-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-ethoxy-1'-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• 别名: N-((2R*,3R*)-2-ethoxy-1'-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl)-2-furamide

理论计算性质

JChem

• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.36135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0150489
• LogD (pH = 7.4): 2.963316
• Log P: 3.6759348
• 摩尔折射率: 152.9589 cm^3
• 极化性: 55.475918 Å^3

Provided by Chembridge

• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 3.97
• LOG S: -6.21