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

• ChemBase编号: 525914
• 分子式: C24H29FN2O2S
• 平均质量: 428.5626632
• 单一同位素质量: 428.1933774
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(CC2)Cc1ccc(F)cc1
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H29FN2O2S/c1-29-23-22(26-21(28)16-30-2)19-5-3-4-6-20(19)24(23)11-13-27(14-12-24)15-17-7-9-18(25)10-8-17/h3-10,22-23H,11-16H2,1-2H3,(H,26,28)/t22-,23+/m1/s1
• InChIKey: LNBXNAPZJUUFJS-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(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'-[(4-fluorophenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-[(2R*,3R*)-1'-(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: 13.076434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.69832784
• LogD (pH = 7.4): 2.4624252
• Log P: 3.4971352
• 摩尔折射率: 120.3725 cm^3
• 极化性: 46.69379 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: 3.6
• LOG S: -4.77
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4