N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide

• ChemBase编号: 364805
• 分子式: C27H36N2O3S
• 平均质量: 468.65134
• 单一同位素质量: 468.24466402
• SMILES: N1C(Cc2sccc2)(CCC(=O)NCCC2(CC(OCC2)(C)C)c2ccccc2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1cccs1)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C27H36N2O3S/c1-25(2)20-26(15-17-32-25,21-7-4-3-5-8-21)14-16-28-23(30)10-12-27(13-11-24(31)29-27)19-22-9-6-18-33-22/h3-9,18H,10-17,19-20H2,1-2H3,(H,28,30)(H,29,31)
• InChIKey: XZGNPAATMFHAQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide
• IUPAC传统名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide
• 别名: N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-3-[5-oxo-2-(2-thienylmethyl)-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.117218
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6697373
• LogD (pH = 7.4): 3.6697373
• Log P: 3.6697373
• 摩尔折射率: 132.0421 cm^3
• 极化性: 51.529697 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.52
• LOG S: -4.43
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 9