N-{[(3S,4S)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-hydroxypiperidin-4-yl]methyl}pyrrolidine-1-carboxamide

• ChemBase编号: 619345
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(c(n(nc1)CC)C)CN1C[C@H]([C@H](CNC(=O)N2CCCC2)CC1)O
• Canonical SMILES: CCn1ncc(c1C)CN1CC[C@H]([C@@H](C1)O)CNC(=O)N1CCCC1
• InChI: InChI=1S/C18H31N5O2/c1-3-23-14(2)16(11-20-23)12-21-9-6-15(17(24)13-21)10-19-18(25)22-7-4-5-8-22/h11,15,17,24H,3-10,12-13H2,1-2H3,(H,19,25)/t15-,17+/m0/s1
• InChIKey: WRLMEMHOAYMUBD-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-hydroxypiperidin-4-yl]methyl}pyrrolidine-1-carboxamide
• IUPAC传统名: N-{[(3S,4S)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-hydroxypiperidin-4-yl]methyl}pyrrolidine-1-carboxamide
• 别名: N-({(3S*,4S*)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-hydroxypiperidin-4-yl}methyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.439877
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.565538
• LogD (pH = 7.4): -0.80453885
• Log P: -0.12424575
• 摩尔折射率: 110.3198 cm^3
• 极化性: 37.64578 Å^3
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.07
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 5