N-[(2R,3R)-2-methoxy-1'-{[4-(methylsulfanyl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide

• ChemBase编号: 325032
• 分子式: C27H30N2O3S
• 平均质量: 462.6037
• 单一同位素质量: 462.19771383
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OC)cccc3)CCN(CC2)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCC2(CC1)[C@@H](OC)[C@@H](c1c2cccc1)NC(=O)c1ccco1
• InChI: InChI=1S/C27H30N2O3S/c1-31-25-24(28-26(30)23-8-5-17-32-23)21-6-3-4-7-22(21)27(25)13-15-29(16-14-27)18-19-9-11-20(33-2)12-10-19/h3-12,17,24-25H,13-16,18H2,1-2H3,(H,28,30)/t24-,25+/m1/s1
• InChIKey: ANULODDHGKVZGR-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-{[4-(methylsulfanyl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-{[4-(methylsulfanyl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• 别名: N-{(2R*,3R*)-2-methoxy-1'-[4-(methylthio)benzyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-furamide

理论计算性质

JChem

• Acid pKa: 12.24619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4699004
• LogD (pH = 7.4): 3.2319624
• Log P: 4.283497
• 摩尔折射率: 133.4962 cm^3
• 极化性: 51.430584 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 4.26
• LOG S: -5.87
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 4