(2S,4S)-N-ethyl-4-[2-methyl-5-(propan-2-yl)furan-3-amido]-1-(prop-2-en-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 572158
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(cc(oc1C)C(C)C)C(=O)N[C@H]1C[C@H](N(C1)CC=C)C(=O)NCC
• Canonical SMILES: C=CCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C19H29N3O3/c1-6-8-22-11-14(9-16(22)19(24)20-7-2)21-18(23)15-10-17(12(3)4)25-13(15)5/h6,10,12,14,16H,1,7-9,11H2,2-5H3,(H,20,24)(H,21,23)/t14-,16-/m0/s1
• InChIKey: CZRVEQMQSJXSLM-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[2-methyl-5-(propan-2-yl)furan-3-amido]-1-(prop-2-en-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(5-isopropyl-2-methylfuran-3-amido)-1-(prop-2-en-1-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-allyl-N-ethyl-4-[(5-isopropyl-2-methyl-3-furoyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.495395
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.87635297
• LogD (pH = 7.4): 1.6107442
• Log P: 1.6360028
• 摩尔折射率: 98.8873 cm^3
• 极化性: 37.434406 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.39
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7