6-{3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 624620
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)C(=O)CCC1=NNC(=O)CC1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C20H28N4O2/c1-14-4-6-15(7-5-14)17-12-24(13-18(17)23(2)3)20(26)11-9-16-8-10-19(25)22-21-16/h4-7,17-18H,8-13H2,1-3H3,(H,22,25)/t17-,18+/m0/s1
• InChIKey: VBWFOVYPXLAXEY-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{3-[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl}-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Log P: 1.136368
• 摩尔折射率: 102.0146 cm^3
• 极化性: 39.245205 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.884797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7740374
• LogD (pH = 7.4): -0.030681431

Provided by Chembridge

• Log P: -0.03
• LOG S: -3.08
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1