(3aR,7aS)-2-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 338043
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(=O)c2oc(c(c2)CN2CCCC2)CC)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C20H28N2O2/c1-2-18-17(12-21-9-5-6-10-21)11-19(24-18)20(23)22-13-15-7-3-4-8-16(15)14-22/h3-4,11,15-16H,2,5-10,12-14H2,1H3/t15-,16+
• InChIKey: WUETXWZOCIJLOA-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-2-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-2-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-2-[5-ethyl-4-(1-pyrrolidinylmethyl)-2-furoyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.019270519
• LogD (pH = 7.4): 1.7922566
• Log P: 2.5999956
• 摩尔折射率: 98.0787 cm^3
• 极化性: 36.671936 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.22
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4