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

• ChemBase编号: 403424
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: n1c(noc1CN1C[C@@H]([C@@H](NC(=O)C2CCCC2)C1)C1CC1)C1CC1
• Canonical SMILES: O=C(C1CCCC1)N[C@H]1CN(C[C@@H]1C1CC1)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C19H28N4O2/c24-19(14-3-1-2-4-14)20-16-10-23(9-15(16)12-5-6-12)11-17-21-18(22-25-17)13-7-8-13/h12-16H,1-11H2,(H,20,24)/t15-,16+/m1/s1
• InChIKey: YJYZQPVNWQDZID-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.108624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1963166
• LogD (pH = 7.4): 2.367997
• Log P: 2.4527318
• 摩尔折射率: 94.8926 cm^3
• 极化性: 36.5052 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: 1.35
• LOG S: -2.87
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6