(2S,4S)-4-{2-[(cyclopropylmethyl)sulfanyl]acetamido}-N-ethyl-1-(furan-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 422061
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: N1(C(=O)c2cocc2)[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CSCC1CC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccoc1)NC(=O)CSCC1CC1
• InChI: InChI=1S/C18H25N3O4S/c1-2-19-17(23)15-7-14(20-16(22)11-26-10-12-3-4-12)8-21(15)18(24)13-5-6-25-9-13/h5-6,9,12,14-15H,2-4,7-8,10-11H2,1H3,(H,19,23)(H,20,22)/t14-,15-/m0/s1
• InChIKey: QBQQCHRVRCQPTF-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{2-[(cyclopropylmethyl)sulfanyl]acetamido}-N-ethyl-1-(furan-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-{2-[(cyclopropylmethyl)sulfanyl]acetamido}-N-ethyl-1-(furan-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-({[(cyclopropylmethyl)thio]acetyl}amino)-N-ethyl-1-(3-furoyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.490658
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.13540335
• LogD (pH = 7.4): 0.13540334
• Log P: 0.13540336
• 摩尔折射率: 99.1722 cm^3
• 极化性: 38.076042 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.25
• LOG S: -3.06
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 8