1-(1,2,3,4-tetrahydroisoquinolin-2-yl)-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one

• ChemBase编号: 446601
• 分子式: C24H28N6O
• 平均质量: 416.51872
• 单一同位素质量: 416.23245955
• SMILES: c1(n(nnn1)CCCC(=O)N1Cc2c(CC1)cccc2)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H28N6O/c31-24(29-15-12-20-7-2-4-9-22(20)17-29)10-5-13-30-23(25-26-27-30)18-28-14-11-19-6-1-3-8-21(19)16-28/h1-4,6-9H,5,10-18H2
• InChIKey: TWOZULXMJKCBJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0859017
• LogD (pH = 7.4): 2.4101748
• Log P: 2.540065
• 摩尔折射率: 134.4033 cm^3
• 极化性: 46.026722 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.48
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6