1-(4-chlorophenyl)-N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]cyclopropane-1-carboxamide

• ChemBase编号: 746454
• 分子式: C19H25ClN2O2
• 平均质量: 348.867
• 单一同位素质量: 348.16045573
• SMILES: C1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CCO)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: OCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H25ClN2O2/c20-15-5-3-14(4-6-15)19(7-8-19)18(24)21-17-12-22(9-10-23)11-16(17)13-1-2-13/h3-6,13,16-17,23H,1-2,7-12H2,(H,21,24)/t16-,17+/m1/s1
• InChIKey: SUHXXJHOVOPVDY-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-[(3R*,4S*)-4-cyclopropyl-1-(2-hydroxyethyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.724671
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.55864173
• LogD (pH = 7.4): 1.1975906
• Log P: 2.2909768
• 摩尔折射率: 94.8044 cm^3
• 极化性: 37.30192 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.73
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6