1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butan-1-one

• ChemBase编号: 634125
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: c1(n(nnn1)CCCC(=O)N1[C@H](CO)CCC1)CN1CCC(CC1)C
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)CCCn1nnnc1CN1CCC(CC1)C
• InChI: InChI=1S/C17H30N6O2/c1-14-6-10-21(11-7-14)12-16-18-19-20-23(16)9-3-5-17(25)22-8-2-4-15(22)13-24/h14-15,24H,2-13H2,1H3/t15-/m0/s1
• InChIKey: OOHQOPZUELXEJB-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butan-1-one
• IUPAC传统名: 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butan-1-one
• 别名: [(2S)-1-(4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}butanoyl)-2-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094483
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5117108
• LogD (pH = 7.4): -0.20084259
• Log P: -0.07581056
• 摩尔折射率: 108.753 cm^3
• 极化性: 36.791798 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.01
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 7