(2S,4S)-4-amino-N,N-diethyl-1-[(1s,4s)-4-hydroxycyclohexanecarbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 860642
• 分子式: C16H29N3O3
• 平均质量: 311.41976
• 单一同位素质量: 311.2208918
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)[C@@H]1CC[C@@H](CC1)O
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)[C@@H]1CC[C@@H](CC1)O)N)CC
• InChI: InChI=1S/C16H29N3O3/c1-3-18(4-2)16(22)14-9-12(17)10-19(14)15(21)11-5-7-13(20)8-6-11/h11-14,20H,3-10,17H2,1-2H3/t11-,12-,13+,14-/m0/s1
• InChIKey: MZUPPGPUHWFSIH-FQUUOJAGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-[(1s,4s)-4-hydroxycyclohexanecarbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-[(1s,4s)-4-hydroxycyclohexanecarbonyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N,N-diethyl-1-[(cis-4-hydroxycyclohexyl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6006804
• LogD (pH = 7.4): -2.3988833
• Log P: -0.66096944
• 摩尔折射率: 84.5901 cm^3
• 极化性: 33.3269 Å^3
• 极化表面积: 86.87 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: 4
• 质子供体: 2
• Log P: -0.73
• LOG S: -2.16
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 4