N-[(2R,3R)-1'-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 464593
• 分子式: C27H32ClN3O2S
• 平均质量: 498.07988
• 单一同位素质量: 497.19037596
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1[nH]c3c(c1C)cccc3Cl)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1[nH]c2c(c1C)cccc2Cl
• InChI: InChI=1S/C27H32ClN3O2S/c1-17-18-8-6-10-21(28)24(18)29-22(17)15-31-13-11-27(12-14-31)20-9-5-4-7-19(20)25(26(27)33-2)30-23(32)16-34-3/h4-10,25-26,29H,11-16H2,1-3H3,(H,30,32)/t25-,26+/m1/s1
• InChIKey: IIIAHPJTWHYBSA-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(2R,3R)-1'-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-{(2R*,3R*)-1'-[(7-chloro-3-methyl-1H-indol-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: 13.2437
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0645952
• LogD (pH = 7.4): 3.8234856
• Log P: 4.490662
• 摩尔折射率: 140.9661 cm^3
• 极化性: 55.89939 Å^3
• 极化表面积: 57.36 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: 2
• Log P: 4.78
• LOG S: -6.2
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 4