(3R,4S)-4-(5-methylfuran-2-yl)-1-(1,3,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 819943
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)N1C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)c1n(C)c2c(c1C)cccc2C
• InChI: InChI=1S/C21H25N3O2/c1-12-6-5-7-15-14(3)20(23(4)19(12)15)21(25)24-10-16(17(22)11-24)18-9-8-13(2)26-18/h5-9,16-17H,10-11,22H2,1-4H3/t16-,17-/m0/s1
• InChIKey: MDGHLSQOCHWXBC-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(5-methylfuran-2-yl)-1-(1,3,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(5-methylfuran-2-yl)-1-(1,3,7-trimethylindole-2-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(5-methyl-2-furyl)-1-[(1,3,7-trimethyl-1H-indol-2-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.15555778
• LogD (pH = 7.4): 1.3146572
• Log P: 2.6698453
• 摩尔折射率: 103.2345 cm^3
• 极化性: 40.052303 Å^3
• 极化表面积: 64.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.43
• 极化表面积: 64.4 Å^2
• 可自由旋转的化学键: 2