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

• ChemBase编号: 409022
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)c2cc3c(occ3)cc2)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)cco2
• InChI: InChI=1S/C21H29N3O3/c1-22-6-2-7-23(9-8-22)12-18-13-24(14-19(18)15-25)21(26)17-3-4-20-16(11-17)5-10-27-20/h3-5,10-11,18-19,25H,2,6-9,12-15H2,1H3/t18-,19-/m1/s1
• InChIKey: AWRSJIPXEWVMGD-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2390852
• LogD (pH = 7.4): -1.6900989
• Log P: 0.39168683
• 摩尔折射率: 106.5572 cm^3
• 极化性: 41.85163 Å^3
• 极化表面积: 60.16 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: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.19
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 4