4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 508842
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N1C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C21H22N4O3/c1-24-20(26)16-9-4-3-8-15(16)19(23-24)21(27)25-11-17(18(22)12-25)13-6-5-7-14(10-13)28-2/h3-10,17-18H,11-12,22H2,1-2H3/t17-,18+/m1/s1
• InChIKey: IFTOJJWFEZLORH-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methylphthalazin-1-one
• 别名: 4-{[(3R*,4S*)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]carbonyl}-2-methylphthalazin-1(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6305795
• LogD (pH = 7.4): -0.29465353
• Log P: 1.2653881
• 摩尔折射率: 105.7945 cm^3
• 极化性: 40.154087 Å^3
• 极化表面积: 88.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.45
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 3