(2S,4S)-N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-cyclopentaneamido-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 729531
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)[C@H]1N(C[C@@H](NC(=O)C2CCCC2)C1)C
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)NCCc1nc2c([nH]1)cccc2)NC(=O)C1CCCC1
• InChI: InChI=1S/C21H29N5O2/c1-26-13-15(23-20(27)14-6-2-3-7-14)12-18(26)21(28)22-11-10-19-24-16-8-4-5-9-17(16)25-19/h4-5,8-9,14-15,18H,2-3,6-7,10-13H2,1H3,(H,22,28)(H,23,27)(H,24,25)/t15-,18-/m0/s1
• InChIKey: BNXOHAGXHOAMMI-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-cyclopentaneamido-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-cyclopentaneamido-1-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-[(cyclopentylcarbonyl)amino]-1-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.805663
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.15269017
• LogD (pH = 7.4): 1.172315
• Log P: 1.2567512
• 摩尔折射率: 106.6478 cm^3
• 极化性: 42.910034 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: 0.84
• LOG S: -2.71
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6