N'1-[(3R,4S)-1-(furan-2-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide

• ChemBase编号: 732415
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C1(C(=O)N[C@@H]2[C@H](CN(C2)Cc2occc2)C(C)C)(CC1)C(=O)N
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1(CC1)C(=O)N)Cc1ccco1)C
• InChI: InChI=1S/C17H25N3O3/c1-11(2)13-9-20(8-12-4-3-7-23-12)10-14(13)19-16(22)17(5-6-17)15(18)21/h3-4,7,11,13-14H,5-6,8-10H2,1-2H3,(H2,18,21)(H,19,22)/t13-,14+/m1/s1
• InChIKey: HEUNTORZTBHAOD-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N'1-[(3R,4S)-1-(furan-2-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-[(3R,4S)-1-(furan-2-ylmethyl)-4-isopropylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• 别名: N~1~-[(3R*,4S*)-1-(2-furylmethyl)-4-isopropyl-3-pyrrolidinyl]-1,1-cyclopropanedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.933581
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7951869
• LogD (pH = 7.4): -0.02147361
• Log P: 0.87642574
• 摩尔折射率: 85.9574 cm^3
• 极化性: 33.640823 Å^3
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.59
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 6