N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide

• ChemBase编号: 646592
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: N(C(=O)CCSc1cc2c(OCCO2)cc1)[C@@H]1[C@H](NC2CCCC2)CC1
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCCC1)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H28N2O3S/c23-20(22-17-7-6-16(17)21-14-3-1-2-4-14)9-12-26-15-5-8-18-19(13-15)25-11-10-24-18/h5,8,13-14,16-17,21H,1-4,6-7,9-12H2,(H,22,23)/t16-,17+/m1/s1
• InChIKey: QDIZQMHCRQIATN-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
• 别名: N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)propanamide

理论计算性质

JChem

• Acid pKa: 15.248728
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.55327696
• LogD (pH = 7.4): 0.24695753
• Log P: 2.6581771
• 摩尔折射率: 103.3454 cm^3
• 极化性: 41.056965 Å^3
• 极化表面积: 59.59 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: 4
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.33
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 7