3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]propanamide

• ChemBase编号: 460456
• 分子式: C21H31N7O2
• 平均质量: 413.51654
• 单一同位素质量: 413.25392327
• SMILES: c1(n(nnn1)CCC(=O)NCCN1CC(CC1)c1ccccc1)CN1CCOCC1
• Canonical SMILES: O=C(CCn1nnnc1CN1CCOCC1)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C21H31N7O2/c29-21(7-10-28-20(23-24-25-28)17-27-12-14-30-15-13-27)22-8-11-26-9-6-19(16-26)18-4-2-1-3-5-18/h1-5,19H,6-17H2,(H,22,29)
• InChIKey: FIPWIXPNWGTDGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]propanamide
• IUPAC传统名: 3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]propanamide
• 别名: 3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-[2-(3-phenyl-1-pyrrolidinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.586428
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.765183
• LogD (pH = 7.4): -0.97271883
• Log P: 0.20372276
• 摩尔折射率: 128.1084 cm^3
• 极化性: 44.200783 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.24
• LOG S: -1.38
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 9