N-{2-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide

• ChemBase编号: 484493
• 分子式: C17H21N7O3
• 平均质量: 371.39374
• 单一同位素质量: 371.17058757
• SMILES: n1(c(nnn1)N)CC(=O)N1Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)Cn1nnnc1N
• InChI: InChI=1S/C17H21N7O3/c18-17-20-21-22-24(17)10-15(25)23-6-5-11-3-4-13(8-12(11)9-23)19-16(26)14-2-1-7-27-14/h3-4,8,14H,1-2,5-7,9-10H2,(H,19,26)(H2,18,20,22)
• InChIKey: RTFRJZFJVQWDFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide
• IUPAC传统名: N-{2-[2-(5-amino-1,2,3,4-tetrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}oxolane-2-carboxamide
• 别名: N-{2-[2-(5-amino-1H-tetrazol-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.801262
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.2278678
• LogD (pH = 7.4): -0.22786885
• Log P: -0.22786722
• 摩尔折射率: 111.9334 cm^3
• 极化性: 36.28227 Å^3
• 极化表面积: 128.26 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: 6
• 质子供体: 2
• Log P: -1.17
• LOG S: -2.22
• 极化表面积: 128.26 Å^2
• 可自由旋转的化学键: 4