N-[(2R,3R)-1'-[(6-chloro-2H-chromen-3-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 332917
• 分子式: C27H31ClN2O3S
• 平均质量: 499.06464
• 单一同位素质量: 498.17439154
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(CC1=Cc3c(OC1)ccc(c3)Cl)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)CC1=Cc2c(OC1)ccc(c2)Cl
• InChI: InChI=1S/C27H31ClN2O3S/c1-32-26-25(29-24(31)17-34-2)21-5-3-4-6-22(21)27(26)9-11-30(12-10-27)15-18-13-19-14-20(28)7-8-23(19)33-16-18/h3-8,13-14,25-26H,9-12,15-17H2,1-2H3,(H,29,31)/t25-,26+/m1/s1
• InChIKey: QZPMWIDJAPBUNX-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(6-chloro-2H-chromen-3-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(2R,3R)-1'-[(6-chloro-2H-chromen-3-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-{(2R*,3R*)-1'-[(6-chloro-2H-chromen-3-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.11833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9608665
• LogD (pH = 7.4): 2.6987104
• Log P: 3.8918893
• 摩尔折射率: 139.5381 cm^3
• 极化性: 54.208347 Å^3
• 极化表面积: 50.8 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: 4.15
• LOG S: -5.81
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4