1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1H-1,3-benzodiazol-1-yl)ethan-1-one

• ChemBase编号: 374793
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: n1(c(nc2c1cccc2)C)CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C22H32N4O2/c1-17-23-20-8-4-5-9-21(20)26(17)15-22(28)25-13-18(19(14-25)16-27)12-24-10-6-2-3-7-11-24/h4-5,8-9,18-19,27H,2-3,6-7,10-16H2,1H3/t18-,19-/m1/s1
• InChIKey: NETFNUXNSGXFHP-RTBURBONSA-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]-2-(2-methyl-1H-1,3-benzodiazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-benzodiazol-1-yl)ethanone
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[(2-methyl-1H-benzimidazol-1-yl)acetyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0015063
• LogD (pH = 7.4): -1.3134547
• Log P: 1.0738183
• 摩尔折射率: 110.6199 cm^3
• 极化性: 44.08902 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.07
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5