[(3R,4R)-4-(azepan-1-ylmethyl)-1-(3-fluoro-4-methoxybenzoyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 707140
• 分子式: C20H29FN2O3
• 平均质量: 364.4542632
• 单一同位素质量: 364.21622102
• SMILES: N1(C(=O)c2cc(c(cc2)OC)F)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C20H29FN2O3/c1-26-19-7-6-15(10-18(19)21)20(25)23-12-16(17(13-23)14-24)11-22-8-4-2-3-5-9-22/h6-7,10,16-17,24H,2-5,8-9,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: JABLSUVHEGSHML-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(3-fluoro-4-methoxybenzoyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(3-fluoro-4-methoxybenzoyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-(azepan-1-ylmethyl)-1-(3-fluoro-4-methoxybenzoyl)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): -1.8284768
• LogD (pH = 7.4): -0.74077016
• Log P: 1.6054496
• 摩尔折射率: 100.2232 cm^3
• 极化性: 38.14793 Å^3
• 极化表面积: 53.01 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: 1.95
• LOG S: -3.52
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5