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

• ChemBase编号: 323623
• 分子式: C15H26N6O3
• 平均质量: 338.40534
• 单一同位素质量: 338.20663872
• SMILES: n1nn(c(n1)C)CCC(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CCn1nnnc1C
• InChI: InChI=1S/C15H26N6O3/c1-12-16-17-18-21(12)3-2-15(23)20-9-13(14(10-20)11-22)8-19-4-6-24-7-5-19/h13-14,22H,2-11H2,1H3/t13-,14-/m1/s1
• InChIKey: CMMWSDYMUMLWLN-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]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: [(3R*,4R*)-1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-4-(4-morpholinylmethyl)-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): -3.9862492
• LogD (pH = 7.4): -2.5266347
• Log P: -2.3330727
• 摩尔折射率: 101.3202 cm^3
• 极化性: 33.785202 Å^3
• 极化表面积: 96.61 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: 7
• 质子供体: 1
• Log P: -2.48
• LOG S: -0.86
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 6