N-(2-oxopyrrolidin-3-yl)-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase编号: 472902
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: c1(n(nnn1)CCCC(=O)NC1C(=O)NCC1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(NC1CCNC1=O)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H25N7O2/c27-18(21-16-7-9-20-19(16)28)6-3-10-26-17(22-23-24-26)13-25-11-8-14-4-1-2-5-15(14)12-25/h1-2,4-5,16H,3,6-13H2,(H,20,28)(H,21,27)
• InChIKey: PKIWCDOZSDAIAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxopyrrolidin-3-yl)-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC传统名: 4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-(2-oxopyrrolidin-3-yl)butanamide
• 别名: 4-[5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-1H-tetrazol-1-yl]-N-(2-oxopyrrolidin-3-yl)butanamide

理论计算性质

JChem

• Acid pKa: 12.249515
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.907028
• LogD (pH = 7.4): -0.5827617
• Log P: -0.45286492
• 摩尔折射率: 117.0296 cm^3
• 极化性: 39.53006 Å^3
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.94
• LOG S: -2.5
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 7