N-[(3R,4S)-4-cyclopropyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-3-methoxypropanamide

• ChemBase编号: 600099
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCOC)C1)C1CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COCCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H28N2O3/c1-23-9-8-19(22)20-18-13-21(12-17(18)15-6-7-15)11-14-4-3-5-16(10-14)24-2/h3-5,10,15,17-18H,6-9,11-13H2,1-2H3,(H,20,22)/t17-,18+/m1/s1
• InChIKey: IUPSCIHOICTBMN-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-3-methoxypropanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-3-methoxypropanamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(3-methoxybenzyl)-3-pyrrolidinyl]-3-methoxypropanamide

理论计算性质

JChem

• Acid pKa: 15.586292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3157873
• LogD (pH = 7.4): 0.43985325
• Log P: 1.5371126
• 摩尔折射率: 93.9407 cm^3
• 极化性: 36.91033 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.85
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8