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

• ChemBase编号: 467673
• 分子式: C23H25ClN6O
• 平均质量: 436.9372
• 单一同位素质量: 436.17783713
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)N1CC(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)C1CCN(C1)C(=O)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H25ClN6O/c24-21-7-3-6-18(12-21)20-9-11-29(14-20)23(31)16-30-22(25-26-27-30)15-28-10-8-17-4-1-2-5-19(17)13-28/h1-7,12,20H,8-11,13-16H2
• InChIKey: FLZDUXWPPLRMBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 2-[(1-{2-[3-(3-chlorophenyl)-1-pyrrolidinyl]-2-oxoethyl}-1H-tetrazol-5-yl)methyl]-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): 2.3962948
• LogD (pH = 7.4): 2.7515774
• Log P: 2.7586484
• 摩尔折射率: 133.9391 cm^3
• 极化性: 46.061607 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.06
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5