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

• ChemBase编号: 755868
• 分子式: C30H33N3O3
• 平均质量: 483.60132
• 单一同位素质量: 483.25219193
• SMILES: c1(cn(c2c1cccc2)C)CN1CCC2(c3c([C@@H](NC(=O)c4occc4)[C@@H]2OCC)cccc3)CC1
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)Cc1cn(c3c1cccc3)C)cccc2
• InChI: InChI=1S/C30H33N3O3/c1-3-35-28-27(31-29(34)26-13-8-18-36-26)23-10-4-6-11-24(23)30(28)14-16-33(17-15-30)20-21-19-32(2)25-12-7-5-9-22(21)25/h4-13,18-19,27-28H,3,14-17,20H2,1-2H3,(H,31,34)/t27-,28+/m1/s1
• InChIKey: IHZPMSJPRHQJHI-IZLXSDGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.385551
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5604575
• LogD (pH = 7.4): 3.3274915
• Log P: 4.3345256
• 摩尔折射率: 141.4691 cm^3
• 极化性: 55.367302 Å^3
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.69
• LOG S: -6.82
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 4