[(3R,4R)-1-(2-phenoxybenzoyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 738305
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)c2c(Oc3ccccc3)cccc2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1ccccc1Oc1ccccc1
• InChI: InChI=1S/C23H28N2O3/c26-17-19-16-25(15-18(19)14-24-12-6-7-13-24)23(27)21-10-4-5-11-22(21)28-20-8-2-1-3-9-20/h1-5,8-11,18-19,26H,6-7,12-17H2/t18-,19-/m1/s1
• InChIKey: WRJZKMLSAPTNGK-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-phenoxybenzoyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-phenoxybenzoyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(2-phenoxybenzoyl)-4-(pyrrolidin-1-ylmethyl)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): -1.1228924
• LogD (pH = 7.4): 0.24424453
• Log P: 2.2315688
• 摩尔折射率: 110.5824 cm^3
• 极化性: 42.593056 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.6
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6