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

• ChemBase编号: 389495
• 分子式: C15H26N6O3
• 平均质量: 338.40534
• 单一同位素质量: 338.20663872
• SMILES: N1(C(=O)CCCn2nnnc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CCCn1cnnn1
• InChI: InChI=1S/C15H26N6O3/c22-11-14-10-20(9-13(14)8-19-4-6-24-7-5-19)15(23)2-1-3-21-12-16-17-18-21/h12-14,22H,1-11H2/t13-,14-/m1/s1
• InChIKey: PEOOHZZTXGASTC-ZIAGYGMSSA-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]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: {(3R*,4R*)-4-(4-morpholinylmethyl)-1-[4-(1H-tetrazol-1-yl)butanoyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.8206525
• LogD (pH = 7.4): -2.3610382
• Log P: -2.1674762
• 摩尔折射率: 101.6345 cm^3
• 极化性: 33.861008 Å^3
• 极化表面积: 96.61 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: -1.99
• LOG S: -1.28
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 7