(3R,4S)-4-(3-methoxyphenyl)-1-[2-(morpholin-4-yl)benzoyl]pyrrolidin-3-amine

• ChemBase编号: 350388
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)c2c(N3CCOCC3)cccc2)C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C22H27N3O3/c1-27-17-6-4-5-16(13-17)19-14-25(15-20(19)23)22(26)18-7-2-3-8-21(18)24-9-11-28-12-10-24/h2-8,13,19-20H,9-12,14-15,23H2,1H3/t19-,20+/m1/s1
• InChIKey: LWSAGGUSGNOPAT-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(3-methoxyphenyl)-1-[2-(morpholin-4-yl)benzoyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(3-methoxyphenyl)-1-[2-(morpholin-4-yl)benzoyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(3-methoxyphenyl)-1-(2-morpholin-4-ylbenzoyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1285195
• LogD (pH = 7.4): 0.20738758
• Log P: 1.7674559
• 摩尔折射率: 109.9239 cm^3
• 极化性: 41.90314 Å^3
• 极化表面积: 68.03 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: 1
• Log P: 0.32
• LOG S: -3.56
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 4