[(3R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 517039
• 分子式: C20H27ClN2O3
• 平均质量: 378.89298
• 单一同位素质量: 378.17102041
• SMILES: C1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCOCC2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H27ClN2O3/c21-18-3-1-17(2-4-18)20(5-6-20)19(25)23-12-15(16(13-23)14-24)11-22-7-9-26-10-8-22/h1-4,15-16,24H,5-14H2/t15-,16-/m1/s1
• InChIKey: QQXCINOVLOZRHG-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-4-(morpholin-4-ylmethyl)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): -0.3267076
• LogD (pH = 7.4): 1.1329064
• Log P: 1.3264683
• 摩尔折射率: 102.0046 cm^3
• 极化性: 39.84954 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: 0.87
• LOG S: -2.7
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5