(3R,5R)-N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 786711
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: n1c(noc1CCNC(=O)[C@@H]1C[C@@H](C(=O)N2CCCC2)CNC1)C1CC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCCC1)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C18H27N5O3/c24-17(20-6-5-15-21-16(22-26-15)12-3-4-12)13-9-14(11-19-10-13)18(25)23-7-1-2-8-23/h12-14,19H,1-11H2,(H,20,24)/t13-,14-/m1/s1
• InChIKey: UOCXVMZCXKJYGX-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5R*)-N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.160205
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0968485
• LogD (pH = 7.4): -1.5485688
• Log P: 0.012602615
• 摩尔折射率: 96.1614 cm^3
• 极化性: 36.65416 Å^3
• 极化表面积: 100.36 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: 6
• 质子供体: 2
• Log P: -1.18
• LOG S: -2.14
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 6