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

• ChemBase编号: 504265
• 分子式: C24H28ClFN2O2S
• 平均质量: 463.0077232
• 单一同位素质量: 462.15440505
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1c(cc(cc1)F)Cl)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C24H28ClFN2O2S/c1-30-23-22(27-21(29)15-31-2)18-5-3-4-6-19(18)24(23)9-11-28(12-10-24)14-16-7-8-17(26)13-20(16)25/h3-8,13,22-23H,9-12,14-15H2,1-2H3,(H,27,29)/t22-,23+/m1/s1
• InChIKey: LIBQOLBBUNAXBT-PKTZIBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.659589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4130839
• LogD (pH = 7.4): 3.186286
• Log P: 4.1011796
• 摩尔折射率: 125.1773 cm^3
• 极化性: 48.580463 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: 4.32
• LOG S: -5.1
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4