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

• ChemBase编号: 627593
• 分子式: C14H24N6O3
• 平均质量: 324.37876
• 单一同位素质量: 324.19098866
• SMILES: n1(nnnc1C)CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)Cn1nnnc1C
• InChI: InChI=1S/C14H24N6O3/c1-11-15-16-17-20(11)9-14(22)19-7-12(13(8-19)10-21)6-18-2-4-23-5-3-18/h12-13,21H,2-10H2,1H3/t12-,13-/m1/s1
• InChIKey: NEQTVXYDSCNSFP-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-(5-methyl-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: [(3R*,4R*)-1-[(5-methyl-1H-tetrazol-1-yl)acetyl]-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.417338
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.2232614
• LogD (pH = 7.4): -2.7636473
• Log P: -2.5700853
• 摩尔折射率: 96.6208 cm^3
• 极化性: 31.958511 Å^3
• 极化表面积: 96.61 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1
• Log P: -2.65
• LOG S: -0.61
• 极化表面积: 96.61 Å^2