N-[(3R,4S)-4-cyclopropyl-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-3-yl]cyclohexanecarboxamide

• ChemBase编号: 482065
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(nnc(o1)CN1C[C@@H]([C@@H](NC(=O)C2CCCCC2)C1)C1CC1)C1CC1
• Canonical SMILES: O=C(C1CCCCC1)N[C@H]1CN(C[C@@H]1C1CC1)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C20H30N4O2/c25-19(14-4-2-1-3-5-14)21-17-11-24(10-16(17)13-6-7-13)12-18-22-23-20(26-18)15-8-9-15/h13-17H,1-12H2,(H,21,25)/t16-,17+/m1/s1
• InChIKey: BRUJGPQLBSOVRM-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-3-yl]cyclohexanecarboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-3-yl]cyclohexanecarboxamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-pyrrolidinyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.165776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40824038
• LogD (pH = 7.4): 1.6105313
• Log P: 1.702862
• 摩尔折射率: 99.6194 cm^3
• 极化性: 38.341576 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.44
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6