(3S,4S)-1-(1-benzofuran-2-ylmethyl)-4-[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]pyrrolidin-3-ol

• ChemBase编号: 546759
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(n(cnn1)C(C)C)CN([C@@H]1[C@H](CN(C1)Cc1oc2c(c1)cccc2)O)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N(Cc1nncn1C(C)C)C)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C20H27N5O2/c1-14(2)25-13-21-22-20(25)12-23(3)17-10-24(11-18(17)26)9-16-8-15-6-4-5-7-19(15)27-16/h4-8,13-14,17-18,26H,9-12H2,1-3H3/t17-,18-/m0/s1
• InChIKey: FHMCFDBUCXRTPF-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(1-benzofuran-2-ylmethyl)-4-[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(1-benzofuran-2-ylmethyl)-4-{[(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl)amino}pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(1-benzofuran-2-ylmethyl)-4-[[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.1846075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7942609
• LogD (pH = 7.4): -0.026538916
• Log P: 0.9860957
• 摩尔折射率: 106.1768 cm^3
• 极化性: 41.508305 Å^3
• 极化表面积: 70.56 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: 1.52
• LOG S: -2.18
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 6