(2S)-1-({3-methoxy-2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 857836
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1(Cc2c(c(OC)ccc2)OCCN2CCOCC2)[C@H](C(=O)N)CCC1
• Canonical SMILES: COc1cccc(c1OCCN1CCOCC1)CN1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C19H29N3O4/c1-24-17-6-2-4-15(14-22-7-3-5-16(22)19(20)23)18(17)26-13-10-21-8-11-25-12-9-21/h2,4,6,16H,3,5,7-14H2,1H3,(H2,20,23)/t16-/m0/s1
• InChIKey: BVNZQZRQTDCXOL-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-({3-methoxy-2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-({3-methoxy-2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)pyrrolidine-2-carboxamide
• 别名: (2S)-1-[3-methoxy-2-(2-morpholin-4-ylethoxy)benzyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.73559
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3377652
• LogD (pH = 7.4): 0.57133126
• Log P: 0.68823856
• 摩尔折射率: 99.8138 cm^3
• 极化性: 39.126167 Å^3
• 极化表面积: 77.26 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: 6
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.89
• 极化表面积: 77.26 Å^2
• 可自由旋转的化学键: 8