(3R,4S)-1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-4-phenylpyrrolidin-3-amine

• ChemBase编号: 753372
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)c2cc(oc2)CN2CCOCC2)C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)N)c1ccccc1)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C20H25N3O3/c21-19-13-23(12-18(19)15-4-2-1-3-5-15)20(24)16-10-17(26-14-16)11-22-6-8-25-9-7-22/h1-5,10,14,18-19H,6-9,11-13,21H2/t18-,19+/m1/s1
• InChIKey: FGEZHUSXKOPUOF-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-4-phenylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-4-phenylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[5-(morpholin-4-ylmethyl)-3-furoyl]-4-phenylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4129493
• LogD (pH = 7.4): -0.76789016
• Log P: 0.8187268
• 摩尔折射率: 99.9657 cm^3
• 极化性: 38.48293 Å^3
• 极化表面积: 71.94 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: 5
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.28
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 4