(3S,4S)-3-hydroxy-N-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 739417
• 分子式: C18H26N8O2
• 平均质量: 386.45144
• 单一同位素质量: 386.21787211
• SMILES: n1(nnnc1C)c1ccc(NC(=O)N2C[C@H](N3CCN(CC3)C)[C@H](C2)O)cc1
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)C(=O)Nc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C18H26N8O2/c1-13-20-21-22-26(13)15-5-3-14(4-6-15)19-18(28)25-11-16(17(27)12-25)24-9-7-23(2)8-10-24/h3-6,16-17,27H,7-12H2,1-2H3,(H,19,28)/t16-,17-/m0/s1
• InChIKey: RNMXHKUSCOLILL-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-N-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-3-hydroxy-N-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-3-hydroxy-4-(4-methylpiperazin-1-yl)-N-[4-(5-methyl-1H-tetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 102.65 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 7
• 质子供体: 2
• Log P: -1.91
• LOG S: -1.7

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.947653
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7547934
• LogD (pH = 7.4): -1.0057492
• Log P: -0.39107686
• 摩尔折射率: 108.4996 cm^3
• 极化性: 40.40895 Å^3
• 极化表面积: 102.65 Å^2