(2S,4S)-4-cyclobutaneamido-1-methyl-N-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 748425
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1([C@H](C(=O)NCc2c3c(ccc2)cccc3)C[C@H](NC(=O)C2CCC2)C1)C
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)NCc1cccc2c1cccc2)NC(=O)C1CCC1
• InChI: InChI=1S/C22H27N3O2/c1-25-14-18(24-21(26)16-8-5-9-16)12-20(25)22(27)23-13-17-10-4-7-15-6-2-3-11-19(15)17/h2-4,6-7,10-11,16,18,20H,5,8-9,12-14H2,1H3,(H,23,27)(H,24,26)/t18-,20-/m0/s1
• InChIKey: CHRORFSXJVOFGY-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-cyclobutaneamido-1-methyl-N-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-cyclobutaneamido-1-methyl-N-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-[(cyclobutylcarbonyl)amino]-1-methyl-N-(1-naphthylmethyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.287722
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9267352
• LogD (pH = 7.4): 2.116117
• Log P: 2.205222
• 摩尔折射率: 105.5601 cm^3
• 极化性: 42.43082 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.37
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5