N-({1-[(3S,5S)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1H-1,2,3-triazol-4-yl}methyl)-N-methylpiperidine-1-carboxamide

• ChemBase编号: 861113
• 分子式: C17H29N7O2
• 平均质量: 363.45786
• 单一同位素质量: 363.2382732
• SMILES: n1n(cc(n1)CN(C(=O)N1CCCCC1)C)[C@H]1C[C@H](NC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)CN(C(=O)N1CCCCC1)C
• InChI: InChI=1S/C17H29N7O2/c1-3-18-16(25)15-9-14(10-19-15)24-12-13(20-21-24)11-22(2)17(26)23-7-5-4-6-8-23/h12,14-15,19H,3-11H2,1-2H3,(H,18,25)/t14-,15-/m0/s1
• InChIKey: YAYOECOIFXNCFJ-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3S,5S)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1H-1,2,3-triazol-4-yl}methyl)-N-methylpiperidine-1-carboxamide
• IUPAC传统名: N-({1-[(3S,5S)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1,2,3-triazol-4-yl}methyl)-N-methylpiperidine-1-carboxamide
• 别名: N-[(1-{(3S,5S)-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}-1H-1,2,3-triazol-4-yl)methyl]-N-methylpiperidine-1-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.986093
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8002603
• LogD (pH = 7.4): -2.4070735
• Log P: -0.7185548
• 摩尔折射率: 108.8106 cm^3
• 极化性: 37.55622 Å^3
• 极化表面积: 95.39 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: 5
• 质子供体: 2
• Log P: -0.69
• LOG S: -2.57
• 极化表面积: 95.39 Å^2
• 可自由旋转的化学键: 5