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

• ChemBase编号: 693396
• 分子式: C17H30N8O2
• 平均质量: 378.4725
• 单一同位素质量: 378.24917224
• SMILES: n1n(cc(n1)CN(C(=O)N1CCN(CC1)C)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)N1CCN(CC1)C)C
• InChI: InChI=1S/C17H30N8O2/c1-4-18-16(26)15-9-14(10-19-15)25-12-13(20-21-25)11-23(3)17(27)24-7-5-22(2)6-8-24/h12,14-15,19H,4-11H2,1-3H3,(H,18,26)/t14-,15-/m0/s1
• InChIKey: KAKKHXZYVSFBMJ-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,4-dimethylpiperazine-1-carboxamide
• IUPAC传统名: N-({1-[(3S,5S)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1,2,3-triazol-4-yl}methyl)-N,4-dimethylpiperazine-1-carboxamide
• 别名: N-[(1-{(3S,5S)-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}-1H-1,2,3-triazol-4-yl)methyl]-N,4-dimethylpiperazine-1-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.986093
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.215013
• LogD (pH = 7.4): -3.5290995
• Log P: -1.7218014
• 摩尔折射率: 112.7187 cm^3
• 极化性: 39.08572 Å^3
• 极化表面积: 98.63 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: 6
• 质子供体: 2
• Log P: -1.8
• LOG S: -1.73
• 极化表面积: 98.63 Å^2
• 可自由旋转的化学键: 5