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

• ChemBase编号: 546333
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: n1nn(c(n1)C)CCC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)CCn1nnnc1C
• InChI: InChI=1S/C17H30N6O2/c1-14-18-19-20-23(14)9-6-17(25)22-11-15(16(12-22)13-24)10-21-7-4-2-3-5-8-21/h15-16,24H,2-13H2,1H3/t15-,16-/m1/s1
• InChIKey: OAMKDHPEQVZGSL-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)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-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: {(3R*,4R*)-4-(1-azepanylmethyl)-1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417341
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.2566957
• LogD (pH = 7.4): -3.1864262
• Log P: -0.81963736
• 摩尔折射率: 108.9887 cm^3
• 极化性: 36.71624 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: -0.26
• LOG S: -2.84
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6