N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-1-yl)acetamide

• ChemBase编号: 440629
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(C(=O)N(Cc2c1cccc2)C)CC(=O)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)CN1C(=O)N(C)Cc2c1cccc2
• InChI: InChI=1S/C19H27N5O2/c1-21-7-8-23-11-15(9-16(23)12-21)20-18(25)13-24-17-6-4-3-5-14(17)10-22(2)19(24)26/h3-6,15-16H,7-13H2,1-2H3,(H,20,25)/t15-,16-/m0/s1
• InChIKey: LDPWIIMIKCWGPR-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-1-yl)acetamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-2-(3-methyl-2-oxo-4H-quinazolin-1-yl)acetamide
• 别名: N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(3-methyl-2-oxo-3,4-dihydroquinazolin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.040998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3495815
• LogD (pH = 7.4): -1.6566455
• Log P: -0.29149404
• 摩尔折射率: 100.1711 cm^3
• 极化性: 38.6761 Å^3
• 极化表面积: 59.13 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: 4
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.12
• 极化表面积: 59.13 Å^2
• 可自由旋转的化学键: 3