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

• ChemBase编号: 647375
• 分子式: C24H33N3O2S2
• 平均质量: 459.66772
• 单一同位素质量: 459.20141931
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1nc(cs1)C(C)C)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C24H33N3O2S2/c1-16(2)19-14-31-21(25-19)13-27-11-9-24(10-12-27)18-8-6-5-7-17(18)22(23(24)29-3)26-20(28)15-30-4/h5-8,14,16,22-23H,9-13,15H2,1-4H3,(H,26,28)/t22-,23+/m1/s1
• InChIKey: TYTJJZPOHNXGRO-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(2R,3R)-1'-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-{(2R*,3R*)-1'-[(4-isopropyl-1,3-thiazol-2-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: 12.789999
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1523371
• LogD (pH = 7.4): 2.8903356
• Log P: 3.4612846
• 摩尔折射率: 128.4844 cm^3
• 极化性: 50.262085 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -5.15
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4