1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one

• ChemBase编号: 567928
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(n(nnn1)CCCC(=O)N1[C@H](CO)CCC1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H28N6O2/c27-15-18-7-3-10-25(18)20(28)8-4-11-26-19(21-22-23-26)14-24-12-9-16-5-1-2-6-17(16)13-24/h1-2,5-6,18,27H,3-4,7-15H2/t18-/m0/s1
• InChIKey: GKFJKJXAJGGHAB-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one
• IUPAC传统名: 4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
• 别名: ((2S)-1-{4-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]butanoyl}-2-pyrrolidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.094483
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.90299743
• LogD (pH = 7.4): 0.42127568
• Log P: 0.5511658
• 摩尔折射率: 119.9846 cm^3
• 极化性: 40.759796 Å^3
• 极化表面积: 87.38 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: 1.13
• LOG S: -2.55
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 7