(2S,4S)-N-[2-(1H-imidazol-4-yl)ethyl]-1-methyl-4-(naphthalene-1-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 331715
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: N1([C@H](C(=O)NCCc2nc[nH]c2)C[C@H](NC(=O)c2c3c(ccc2)cccc3)C1)C
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)NCCc1c[nH]cn1)NC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C22H25N5O2/c1-27-13-17(11-20(27)22(29)24-10-9-16-12-23-14-25-16)26-21(28)19-8-4-6-15-5-2-3-7-18(15)19/h2-8,12,14,17,20H,9-11,13H2,1H3,(H,23,25)(H,24,29)(H,26,28)/t17-,20-/m0/s1
• InChIKey: IJXJZUWLMZHCCV-PXNSSMCTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-[2-(1H-imidazol-4-yl)ethyl]-1-methyl-4-(naphthalene-1-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(1H-imidazol-4-yl)ethyl]-1-methyl-4-(naphthalene-1-amido)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-N-[2-(1H-imidazol-4-yl)ethyl]-1-methyl-4-(1-naphthoylamino)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.096792
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9823009
• LogD (pH = 7.4): 0.90335196
• Log P: 1.0350461
• 摩尔折射率: 111.3624 cm^3
• 极化性: 43.81422 Å^3
• 极化表面积: 90.12 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: 4
• 质子供体: 3
• Log P: 0.45
• LOG S: -2.44
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6