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

• ChemBase编号: 322967
• 分子式: C27H29FN2O4
• 平均质量: 464.5285632
• 单一同位素质量: 464.21113564
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OC)cccc3)CCN(Cc1c(cc(cc1)OC)F)CC2
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC2(CC1)[C@@H](OC)[C@@H](c1c2cccc1)NC(=O)c1ccco1
• InChI: InChI=1S/C27H29FN2O4/c1-32-19-10-9-18(22(28)16-19)17-30-13-11-27(12-14-30)21-7-4-3-6-20(21)24(25(27)33-2)29-26(31)23-8-5-15-34-23/h3-10,15-16,24-25H,11-14,17H2,1-2H3,(H,29,31)/t24-,25+/m1/s1
• InChIKey: LERHDZKETOQFDG-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(2-fluoro-4-methoxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-[(2-fluoro-4-methoxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• 别名: N-[(2R*,3R*)-1'-(2-fluoro-4-methoxybenzyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-furamide

理论计算性质

JChem

• Acid pKa: 11.881324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95682114
• LogD (pH = 7.4): 2.7301712
• Log P: 3.6403103
• 摩尔折射率: 127.4169 cm^3
• 极化性: 48.733875 Å^3
• 极化表面积: 63.94 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: 3.91
• LOG S: -5.16
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 4