(1S,2R)-N1-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-N2-propylcyclohexane-1,2-dicarboxamide

• ChemBase编号: 617500
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)[C@@H]1[C@H](C(=O)NCCC)CCCC1
• Canonical SMILES: CCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C20H32N4O2/c1-3-10-22-18(25)16-6-4-5-7-17(16)19(26)23-13-20(8-9-20)14-24-12-11-21-15(24)2/h11-12,16-17H,3-10,13-14H2,1-2H3,(H,22,25)(H,23,26)/t16-,17+/m1/s1
• InChIKey: YZYNNCIOFCCZMH-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-N1-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-N2-propylcyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1S,2R)-N1-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-N2-propylcyclohexane-1,2-dicarboxamide
• 别名: (1S*,2R*)-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-N'-propylcyclohexane-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.514543
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.41124457
• LogD (pH = 7.4): 1.1802408
• Log P: 1.4235989
• 摩尔折射率: 100.9999 cm^3
• 极化性: 39.338047 Å^3
• 极化表面积: 76.02 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: 2.11
• LOG S: -3.63
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8