N'1-[(3R,4S)-1-(4-methylpent-3-en-1-yl)-4-propylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide

• ChemBase编号: 453353
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: C1(C(=O)N[C@@H]2[C@H](CN(C2)CCC=C(C)C)CCC)(CC1)C(=O)N
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1(CC1)C(=O)N)CCC=C(C)C
• InChI: InChI=1S/C18H31N3O2/c1-4-6-14-11-21(10-5-7-13(2)3)12-15(14)20-17(23)18(8-9-18)16(19)22/h7,14-15H,4-6,8-12H2,1-3H3,(H2,19,22)(H,20,23)/t14-,15-/m0/s1
• InChIKey: LJHLVVVLADIKRR-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N'1-[(3R,4S)-1-(4-methylpent-3-en-1-yl)-4-propylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-[(3R,4S)-1-(4-methylpent-3-en-1-yl)-4-propylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• 别名: N~1~-[(3R*,4S*)-1-(4-methyl-3-penten-1-yl)-4-propyl-3-pyrrolidinyl]-1,1-cyclopropanedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.592733
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4116817
• LogD (pH = 7.4): 0.042814743
• Log P: 1.8991628
• 摩尔折射率: 92.8795 cm^3
• 极化性: 36.125843 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.32
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 8