N-{[(3S,4S)-3-hydroxy-1-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]piperidin-4-yl]methyl}pyrrolidine-1-carboxamide

• ChemBase编号: 396980
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1(C(=O)C(n2cccc2)(C)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)C(n1cccc1)(C)C
• InChI: InChI=1S/C19H30N4O3/c1-19(2,23-10-5-6-11-23)17(25)22-12-7-15(16(24)14-22)13-20-18(26)21-8-3-4-9-21/h5-6,10-11,15-16,24H,3-4,7-9,12-14H2,1-2H3,(H,20,26)/t15-,16+/m0/s1
• InChIKey: CENSLFFCOSPAQX-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxy-1-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]piperidin-4-yl]methyl}pyrrolidine-1-carboxamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxy-1-[2-methyl-2-(pyrrol-1-yl)propanoyl]piperidin-4-yl]methyl}pyrrolidine-1-carboxamide
• 别名: N-({(3S*,4S*)-3-hydroxy-1-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]piperidin-4-yl}methyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.461471
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.37361103
• LogD (pH = 7.4): 0.37361124
• Log P: 0.37361127
• 摩尔折射率: 99.5383 cm^3
• 极化性: 38.40006 Å^3
• 极化表面积: 77.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.57
• 极化表面积: 77.81 Å^2
• 可自由旋转的化学键: 4