N-[(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidin-3-yl]cyclopentanecarboxamide

• ChemBase编号: 538011
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: [C@H]1([C@@H](c2cc(OC)ccc2)CN(C1)C)NC(=O)C1CCCC1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1NC(=O)C1CCCC1)C
• InChI: InChI=1S/C18H26N2O2/c1-20-11-16(14-8-5-9-15(10-14)22-2)17(12-20)19-18(21)13-6-3-4-7-13/h5,8-10,13,16-17H,3-4,6-7,11-12H2,1-2H3,(H,19,21)/t16-,17+/m1/s1
• InChIKey: ZXGMSNNZTOFGFW-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.637776
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0018599803
• LogD (pH = 7.4): 1.7340033
• Log P: 2.2846239
• 摩尔折射率: 87.5241 cm^3
• 极化性: 34.378666 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.59
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4