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

• ChemBase编号: 338239
• 分子式: C26H32N2O4S
• 平均质量: 468.60828
• 单一同位素质量: 468.20827851
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)COc1ccccc1)cccc3)CCN(C(=O)CCSC)CC2
• Canonical SMILES: CSCCC(=O)N1CCC2(CC1)[C@@H](OC)[C@@H](c1c2cccc1)NC(=O)COc1ccccc1
• InChI: InChI=1S/C26H32N2O4S/c1-31-25-24(27-22(29)18-32-19-8-4-3-5-9-19)20-10-6-7-11-21(20)26(25)13-15-28(16-14-26)23(30)12-17-33-2/h3-11,24-25H,12-18H2,1-2H3,(H,27,29)/t24-,25+/m1/s1
• InChIKey: RLSMUCCNWWWTSB-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.6716795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8183265
• LogD (pH = 7.4): 2.8183246
• Log P: 2.8183265
• 摩尔折射率: 130.3778 cm^3
• 极化性: 51.08764 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.97
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6