4-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-1,2-dihydroquinazolin-2-one

• ChemBase编号: 697238
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)CC=C(C3)C)nc(=O)[nH]c2c1cccc2
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1nc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C18H19N3O2/c1-11-6-7-12-9-21(10-13(12)8-11)17(22)16-14-4-2-3-5-15(14)19-18(23)20-16/h2-6,12-13H,7-10H2,1H3,(H,19,20,23)/t12-,13+/m1/s1
• InChIKey: RYOBOXVRJIUGPN-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-1,2-dihydroquinazolin-2-one
• IUPAC传统名: 4-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-1H-quinazolin-2-one
• 别名: 4-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]carbonyl}-2(1H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 10.065891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0570996
• LogD (pH = 7.4): 2.0562212
• Log P: 2.0571108
• 摩尔折射率: 89.6507 cm^3
• 极化性: 33.115646 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.32
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 1