N-[(2R,3R)-1'-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 525821
• 分子式: C25H32N2O4S
• 平均质量: 456.59758
• 单一同位素质量: 456.20827851
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1c(ccc(c1)OC)O)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1cc(OC)ccc1O
• InChI: InChI=1S/C25H32N2O4S/c1-30-18-8-9-21(28)17(14-18)15-27-12-10-25(11-13-27)20-7-5-4-6-19(20)23(24(25)31-2)26-22(29)16-32-3/h4-9,14,23-24,28H,10-13,15-16H2,1-3H3,(H,26,29)/t23-,24+/m1/s1
• InChIKey: XYTRPQLVSLWGII-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(2R,3R)-1'-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-[(2R*,3R*)-1'-(2-hydroxy-5-methoxybenzyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 8.656903
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.44803688
• LogD (pH = 7.4): 0.93072367
• Log P: 2.0022576
• 摩尔折射率: 128.6002 cm^3
• 极化性: 50.16452 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.12
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4