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

• ChemBase编号: 503122
• 分子式: C22H34N2O2S
• 平均质量: 390.58256
• 单一同位素质量: 390.23409934
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(CC2)CCC(C)C
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)CCC(C)C
• InChI: InChI=1S/C22H34N2O2S/c1-16(2)9-12-24-13-10-22(11-14-24)18-8-6-5-7-17(18)20(21(22)26-3)23-19(25)15-27-4/h5-8,16,20-21H,9-15H2,1-4H3,(H,23,25)/t20-,21+/m1/s1
• InChIKey: IXBOVPHRWFNJBA-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.177599
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20414655
• LogD (pH = 7.4): 0.8176241
• Log P: 3.240878
• 摩尔折射率: 113.9657 cm^3
• 极化性: 44.823696 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.32
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4