1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 361526
• 分子式: C16H28N6O2
• 平均质量: 336.43252
• 单一同位素质量: 336.22737417
• SMILES: n1nn(c(n1)C)CCC(=O)N1C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)CCn1nnnc1C
• InChI: InChI=1S/C16H28N6O2/c1-13-17-18-19-22(13)7-4-16(24)21-10-14(8-15(11-21)12-23)9-20-5-2-3-6-20/h14-15,23H,2-12H2,1H3/t14-,15-/m1/s1
• InChIKey: XKXARVCRPQKTCD-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: [(3R*,5R*)-1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430077
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.6606593
• LogD (pH = 7.4): -3.412153
• Log P: -1.264206
• 摩尔折射率: 104.3877 cm^3
• 极化性: 34.88317 Å^3
• 极化表面积: 87.38 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: 6
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.53
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6