(3R,4R)-1-[2-chloro-5-(piperidin-1-yl)benzoyl]-3-cyclopropyl-4-methylpyrrolidin-3-ol

• ChemBase编号: 685123
• 分子式: C20H27ClN2O2
• 平均质量: 362.89358
• 单一同位素质量: 362.17610579
• SMILES: N1(C(=O)c2cc(N3CCCCC3)ccc2Cl)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)C(=O)c1cc(ccc1Cl)N1CCCCC1
• InChI: InChI=1S/C20H27ClN2O2/c1-14-12-23(13-20(14,25)15-5-6-15)19(24)17-11-16(7-8-18(17)21)22-9-3-2-4-10-22/h7-8,11,14-15,25H,2-6,9-10,12-13H2,1H3/t14-,20+/m1/s1
• InChIKey: DYKVEELCYNJDSL-VLIAUNLRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[2-chloro-5-(piperidin-1-yl)benzoyl]-3-cyclopropyl-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-[2-chloro-5-(piperidin-1-yl)benzoyl]-3-cyclopropyl-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-(2-chloro-5-piperidin-1-ylbenzoyl)-3-cyclopropyl-4-methylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.933806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2664332
• LogD (pH = 7.4): 3.2753472
• Log P: 3.2754624
• 摩尔折射率: 101.4121 cm^3
• 极化性: 38.555935 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.25
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3