4-[(4aR,8aR)-6-(3-phenylpropanoyl)-decahydro-1,6-naphthyridine-1-carbonyl]-2-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 486861
• 分子式: C27H30N4O3
• 平均质量: 458.5521
• 单一同位素质量: 458.23179084
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N1[C@H]2[C@@H](CN(C(=O)CCc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@@H](C1)CCCN2C(=O)c1nn(C)c(=O)c2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C27H30N4O3/c1-29-26(33)22-12-6-5-11-21(22)25(28-29)27(34)31-16-7-10-20-18-30(17-15-23(20)31)24(32)14-13-19-8-3-2-4-9-19/h2-6,8-9,11-12,20,23H,7,10,13-18H2,1H3/t20-,23-/m1/s1
• InChIKey: BTJIBCZSSZKIMD-NFBKMPQASA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4aR,8aR)-6-(3-phenylpropanoyl)-decahydro-1,6-naphthyridine-1-carbonyl]-2-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-[(4aR,8aR)-6-(3-phenylpropanoyl)-octahydro-1,6-naphthyridine-1-carbonyl]-2-methylphthalazin-1-one
• 别名: 2-methyl-4-{[(4aR*,8aR*)-6-(3-phenylpropanoyl)octahydro-1,6-naphthyridin-1(2H)-yl]carbonyl}-1(2H)-phthalazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6416817
• LogD (pH = 7.4): 2.6416821
• Log P: 2.6416821
• 摩尔折射率: 130.6345 cm^3
• 极化性: 49.478813 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -5.18
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4