4-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]oxane-4-carbonitrile

• ChemBase编号: 691028
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: N1(C(=O)C2(C#N)CCOCC2)C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N1C[C@@H]([C@H](C1)N)c1ccc(o1)C
• InChI: InChI=1S/C16H21N3O3/c1-11-2-3-14(22-11)12-8-19(9-13(12)18)15(20)16(10-17)4-6-21-7-5-16/h2-3,12-13H,4-9,18H2,1H3/t12-,13-/m0/s1
• InChIKey: VTGQBRUKDASUBY-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]oxane-4-carbonitrile
• IUPAC传统名: 4-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]oxane-4-carbonitrile
• 别名: 4-{[(3R*,4S*)-3-amino-4-(5-methyl-2-furyl)-1-pyrrolidinyl]carbonyl}tetrahydro-2H-pyran-4-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0524912
• LogD (pH = 7.4): -1.5824792
• Log P: -0.2269494
• 摩尔折射率: 80.5691 cm^3
• 极化性: 31.068714 Å^3
• 极化表面积: 92.49 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: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.06
• 极化表面积: 92.49 Å^2
• 可自由旋转的化学键: 2