N-[(3R,5S)-5-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]pyrrolidin-3-yl]-4-methoxybenzamide

• ChemBase编号: 640635
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)[C@H]2NC[C@H](NC(=O)c3ccc(cc3)OC)C2)C[C@@H]2[C@H](C1)CC=CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)N[C@H]1CN[C@@H](C1)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C21H27N3O3/c1-27-18-8-6-14(7-9-18)20(25)23-17-10-19(22-11-17)21(26)24-12-15-4-2-3-5-16(15)13-24/h2-3,6-9,15-17,19,22H,4-5,10-13H2,1H3,(H,23,25)/t15-,16+,17-,19+/m1/s1
• InChIKey: SCYSOZPJDLJOKT-NTDBWNAOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]pyrrolidin-3-yl]-4-methoxybenzamide
• IUPAC传统名: N-[(3R,5S)-5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]pyrrolidin-3-yl]-4-methoxybenzamide
• 别名: N-{(3R,5S)-5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]pyrrolidin-3-yl}-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 15.151965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0355566
• LogD (pH = 7.4): -0.56525654
• Log P: 1.0032713
• 摩尔折射率: 104.2334 cm^3
• 极化性: 39.93002 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.35
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4