(3R,4S)-1-(5-methyl-2-phenylfuran-3-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-amine

• ChemBase编号: 724589
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(C(=O)N2C[C@H](c3oc(cc3)C)[C@H](C2)N)c(oc(c1)C)c1ccccc1
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1C[C@@H]([C@H](C1)N)c1ccc(o1)C)c1ccccc1
• InChI: InChI=1S/C21H22N2O3/c1-13-8-9-19(25-13)17-11-23(12-18(17)22)21(24)16-10-14(2)26-20(16)15-6-4-3-5-7-15/h3-10,17-18H,11-12,22H2,1-2H3/t17-,18-/m0/s1
• InChIKey: AYLSJCUVIGSFHH-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(5-methyl-2-phenylfuran-3-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(5-methyl-2-phenylfuran-3-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(5-methyl-2-furyl)-1-(5-methyl-2-phenyl-3-furoyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.5178155
• LogD (pH = 7.4): 0.95238626
• Log P: 2.307597
• 摩尔折射率: 99.9682 cm^3
• 极化性: 39.135128 Å^3
• 极化表面积: 72.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.27
• 极化表面积: 72.61 Å^2
• 可自由旋转的化学键: 3