N-[(1R,3S)-3-[(2-methoxy-6-methylphenyl)carbamoyl]cyclopentyl]pyrrolidine-1-carboxamide

• ChemBase编号: 783138
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(N1CCCC1)N[C@H]1C[C@@H](C(=O)Nc2c(OC)cccc2C)CC1
• Canonical SMILES: COc1cccc(c1NC(=O)[C@H]1CC[C@H](C1)NC(=O)N1CCCC1)C
• InChI: InChI=1S/C19H27N3O3/c1-13-6-5-7-16(25-2)17(13)21-18(23)14-8-9-15(12-14)20-19(24)22-10-3-4-11-22/h5-7,14-15H,3-4,8-12H2,1-2H3,(H,20,24)(H,21,23)/t14-,15+/m0/s1
• InChIKey: MDBBIOCBXZMALP-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3S)-3-[(2-methoxy-6-methylphenyl)carbamoyl]cyclopentyl]pyrrolidine-1-carboxamide
• IUPAC传统名: N-[(1R,3S)-3-[(2-methoxy-6-methylphenyl)carbamoyl]cyclopentyl]pyrrolidine-1-carboxamide
• 别名: N-((1R*,3S*)-3-{[(2-methoxy-6-methylphenyl)amino]carbonyl}cyclopentyl)-1-pyrrolidinecarboxamide

理论计算性质

JChem

• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.463806
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0804899
• LogD (pH = 7.4): 2.0804865
• Log P: 2.08049
• 摩尔折射率: 97.8085 cm^3
• 极化性: 36.966118 Å^3

Provided by Chembridge

• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.55