N-{[(3S,4S)-3-hydroxy-1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl]methyl}pyrrolidine-1-carboxamide

• ChemBase编号: 632242
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: N1(C(=O)CCn2ncc(c2)C)C[C@H]([C@H](CNC(=O)N2CCCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1CNC(=O)N1CCCC1)C(=O)CCn1ncc(c1)C
• InChI: InChI=1S/C18H29N5O3/c1-14-10-20-23(12-14)9-5-17(25)22-8-4-15(16(24)13-22)11-19-18(26)21-6-2-3-7-21/h10,12,15-16,24H,2-9,11,13H2,1H3,(H,19,26)/t15-,16+/m0/s1
• InChIKey: LSAQPXTUUKZYSZ-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.430233
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.75330806
• LogD (pH = 7.4): -0.7531864
• Log P: -0.75318485
• 摩尔折射率: 109.3196 cm^3
• 极化性: 37.45569 Å^3
• 极化表面积: 90.7 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: -0.04
• LOG S: -3.13
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 5