(2S,4R)-4-amino-N-ethyl-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 688887
• 分子式: C17H29N3O
• 平均质量: 291.43166
• 单一同位素质量: 291.23106256
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)CC1=CC[C@@H](C(=C)C)CC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1CC1=CC[C@H](CC1)C(=C)C)N
• InChI: InChI=1S/C17H29N3O/c1-4-19-17(21)16-9-15(18)11-20(16)10-13-5-7-14(8-6-13)12(2)3/h5,14-16H,2,4,6-11,18H2,1,3H3,(H,19,21)/t14-,15-,16+/m1/s1
• InChIKey: CBTZSCKJFLMNHB-OAGGEKHMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-ethyl-1-{[(4S)-4-isopropenylcyclohex-1-en-1-yl]methyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.731565
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0961022
• LogD (pH = 7.4): -0.69381905
• Log P: 1.262487
• 摩尔折射率: 87.7956 cm^3
• 极化性: 34.37316 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.59
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5