1-(cyclopropylmethyl)-3-[(2-methylphenyl)methyl]-6-[2-(1H-1,2,3,4-tetrazol-1-yl)pyridine-4-carbonyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 320499
• 分子式: C27H27N7O2
• 平均质量: 481.54898
• 单一同位素质量: 481.22262314
• SMILES: n1(c2c(cc(c1=O)Cc1c(C)cccc1)CN(C(=O)c1cc(n3nnnc3)ncc1)CC2)CC1CC1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnn1)N1CCc2c(C1)cc(c(=O)n2CC1CC1)Cc1ccccc1C
• InChI: InChI=1S/C27H27N7O2/c1-18-4-2-3-5-20(18)12-22-13-23-16-32(11-9-24(23)33(27(22)36)15-19-6-7-19)26(35)21-8-10-28-25(14-21)34-17-29-30-31-34/h2-5,8,10,13-14,17,19H,6-7,9,11-12,15-16H2,1H3
• InChIKey: HOVGGVFVVXTQAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-[(2-methylphenyl)methyl]-6-[2-(1H-1,2,3,4-tetrazol-1-yl)pyridine-4-carbonyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-[(2-methylphenyl)methyl]-6-[2-(1,2,3,4-tetrazol-1-yl)pyridine-4-carbonyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-(cyclopropylmethyl)-3-(2-methylbenzyl)-6-[2-(1H-tetrazol-1-yl)isonicotinoyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4087737
• LogD (pH = 7.4): 2.4087741
• Log P: 2.4087741
• 摩尔折射率: 140.7619 cm^3
• 极化性: 50.780334 Å^3
• 极化表面积: 97.11 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: 0
• Log P: 2.64
• LOG S: -4.57
• 极化表面积: 98.8 Å^2
• 可自由旋转的化学键: 6