N'1-[(3R,4S)-1-[(5-ethylpyridin-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide

• ChemBase编号: 735041
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C1(C(=O)N[C@@H]2[C@H](CN(C2)Cc2ncc(cc2)CC)C(C)C)(CC1)C(=O)N
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@@H]([C@H](C1)NC(=O)C1(CC1)C(=O)N)C(C)C
• InChI: InChI=1S/C20H30N4O2/c1-4-14-5-6-15(22-9-14)10-24-11-16(13(2)3)17(12-24)23-19(26)20(7-8-20)18(21)25/h5-6,9,13,16-17H,4,7-8,10-12H2,1-3H3,(H2,21,25)(H,23,26)/t16-,17+/m1/s1
• InChIKey: QPAAIIHTFNNMGW-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N'1-[(3R,4S)-1-[(5-ethylpyridin-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-[(3R,4S)-1-[(5-ethylpyridin-2-yl)methyl]-4-isopropylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• 别名: N~1~-{(3R*,4S*)-1-[(5-ethyl-2-pyridinyl)methyl]-4-isopropyl-3-pyrrolidinyl}-1,1-cyclopropanedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.11553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28947943
• LogD (pH = 7.4): 1.3189428
• Log P: 1.6379685
• 摩尔折射率: 100.5296 cm^3
• 极化性: 39.460587 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.04
• LOG S: -1.86
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 7