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

• ChemBase编号: 485234
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1nc[nH]c1)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1c[nH]cn1
• InChI: InChI=1S/C21H28N4O2S/c1-27-20-19(24-18(26)13-28-2)16-5-3-4-6-17(16)21(20)7-9-25(10-8-21)12-15-11-22-14-23-15/h3-6,11,14,19-20H,7-10,12-13H2,1-2H3,(H,22,23)(H,24,26)/t19-,20+/m1/s1
• InChIKey: MPNXEXWNSYBPER-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.6462555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1836177
• LogD (pH = 7.4): 0.6331789
• Log P: 1.317435
• 摩尔折射率: 112.5887 cm^3
• 极化性: 43.859146 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 1.29
• LOG S: -3.22
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4