1-{4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanoyl}-1,4-diazepan-5-one

• ChemBase编号: 560951
• 分子式: C20H27N7O2
• 平均质量: 397.47408
• 单一同位素质量: 397.22262314
• SMILES: c1(n(nnn1)CCCC(=O)N1CCC(=O)NCC1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C1NCCN(CC1)C(=O)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H27N7O2/c28-19-8-12-26(13-9-21-19)20(29)6-3-10-27-18(22-23-24-27)15-25-11-7-16-4-1-2-5-17(16)14-25/h1-2,4-5H,3,6-15H2,(H,21,28)
• InChIKey: ZIGDLRKEZPWLNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanoyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanoyl}-1,4-diazepan-5-one
• 别名: 1-{4-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]butanoyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.853507
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7182554
• LogD (pH = 7.4): -0.3939824
• Log P: -0.26409212
• 摩尔折射率: 122.015 cm^3
• 极化性: 41.3646 Å^3
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.59
• LOG S: -0.67
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 6