N-[(2R,3R)-1'-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide

• ChemBase编号: 329035
• 分子式: C27H29ClN2O5
• 平均质量: 496.98256
• 单一同位素质量: 496.17649972
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OC)cccc3)CCN(Cc1cc(c(c(c1)OC)O)Cl)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)Cc1cc(Cl)c(c(c1)OC)O)cccc2
• InChI: InChI=1S/C27H29ClN2O5/c1-33-22-15-17(14-20(28)24(22)31)16-30-11-9-27(10-12-30)19-7-4-3-6-18(19)23(25(27)34-2)29-26(32)21-8-5-13-35-21/h3-8,13-15,23,25,31H,9-12,16H2,1-2H3,(H,29,32)/t23-,25+/m1/s1
• InChIKey: PFPHOOXYRYDOQN-NOZRDPDXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• 别名: N-[(2R*,3R*)-1'-(3-chloro-4-hydroxy-5-methoxybenzyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-furamide

理论计算性质

JChem

• 极化性: 51.585316 Å^3
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.692845
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1316977
• LogD (pH = 7.4): 2.870406
• Log P: 3.2398243
• 摩尔折射率: 133.9862 cm^3

Provided by Chembridge

• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2
• Log P: 3.49
• LOG S: -5.42