[(3R,4R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 571495
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C19H28N6O2/c1-23-5-2-6-24(8-7-23)10-15-11-25(12-16(15)13-26)19(27)14-3-4-17-18(9-14)21-22-20-17/h3-4,9,15-16,26H,2,5-8,10-13H2,1H3,(H,20,21,22)/t15-,16-/m1/s1
• InChIKey: QKXRVIBOGOXMMW-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 8.182969
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.0484085
• LogD (pH = 7.4): -2.50557
• Log P: -1.779809
• 摩尔折射率: 105.7162 cm^3
• 极化性: 40.918236 Å^3
• 极化表面积: 88.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.92
• LOG S: -2.44
• 极化表面积: 88.59 Å^2
• 可自由旋转的化学键: 4