1-(methoxymethyl)-N-[(3R,4S)-4-(propan-2-yl)-1-(1H-1,2,3-triazol-4-ylmethyl)pyrrolidin-3-yl]cyclobutane-1-carboxamide

• ChemBase编号: 841258
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1nc(c[nH]1)CN1C[C@@H]([C@@H](NC(=O)C2(COC)CCC2)C1)C(C)C
• Canonical SMILES: COCC1(CCC1)C(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1nn[nH]c1
• InChI: InChI=1S/C17H29N5O2/c1-12(2)14-9-22(8-13-7-18-21-20-13)10-15(14)19-16(23)17(11-24-3)5-4-6-17/h7,12,14-15H,4-6,8-11H2,1-3H3,(H,19,23)(H,18,20,21)/t14-,15+/m1/s1
• InChIKey: BDNDKJUGNFQGFG-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-[(3R,4S)-4-(propan-2-yl)-1-(1H-1,2,3-triazol-4-ylmethyl)pyrrolidin-3-yl]cyclobutane-1-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-(1H-1,2,3-triazol-4-ylmethyl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(1H-1,2,3-triazol-4-ylmethyl)-3-pyrrolidinyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 8.823698
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.17676607
• LogD (pH = 7.4): 1.106156
• Log P: 1.1485543
• 摩尔折射率: 92.6762 cm^3
• 极化性: 35.869495 Å^3
• 极化表面积: 83.14 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: 5
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.16
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7