[(3R,4R)-4-(azepan-1-ylmethyl)-1-(2,3-dihydro-1H-indene-5-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 520672
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C22H32N2O2/c25-16-21-15-24(14-20(21)13-23-10-3-1-2-4-11-23)22(26)19-9-8-17-6-5-7-18(17)12-19/h8-9,12,20-21,25H,1-7,10-11,13-16H2/t20-,21-/m1/s1
• InChIKey: QLUOBIPUFGYDKJ-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(2,3-dihydro-1H-indene-5-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(2,3-dihydro-1H-indene-5-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-(azepan-1-ylmethyl)-1-(2,3-dihydro-1H-inden-5-ylcarbonyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.80765355
• LogD (pH = 7.4): 0.26995578
• Log P: 2.6281044
• 摩尔折射率: 106.4248 cm^3
• 极化性: 40.587025 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.8
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4