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

• ChemBase编号: 353019
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CCO)(CC1)c1ccc(cc1)OC
• Canonical SMILES: OCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)C1(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H28N2O3/c1-25-16-6-4-15(5-7-16)20(8-9-20)19(24)21-18-13-22(10-11-23)12-17(18)14-2-3-14/h4-7,14,17-18,23H,2-3,8-13H2,1H3,(H,21,24)/t17-,18+/m1/s1
• InChIKey: ZFHPAGDYBDQGLB-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1746645
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3319036
• LogD (pH = 7.4): 0.42218268
• Log P: 1.5292608
• 摩尔折射率: 96.4628 cm^3
• 极化性: 37.951546 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.12
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7