N-[(2R,3R)-2-methoxy-1'-(naphthalen-2-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 331210
• 分子式: C28H32N2O2S
• 平均质量: 460.63088
• 单一同位素质量: 460.21844927
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1cc3c(cc1)cccc3)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H32N2O2S/c1-32-27-26(29-25(31)19-33-2)23-9-5-6-10-24(23)28(27)13-15-30(16-14-28)18-20-11-12-21-7-3-4-8-22(21)17-20/h3-12,17,26-27H,13-16,18-19H2,1-2H3,(H,29,31)/t26-,27+/m1/s1
• InChIKey: MRLGYQLTIAMXPC-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-(naphthalen-2-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-(naphthalen-2-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-[(2R*,3R*)-2-methoxy-1'-(2-naphthylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.238494
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5318807
• LogD (pH = 7.4): 3.2941751
• Log P: 4.3439097
• 摩尔折射率: 136.6063 cm^3
• 极化性: 54.609753 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.63
• LOG S: -5.63
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4