(5S,9aS,9bS)-2-methyl-5-[2-(naphthalen-1-yl)pyrimidin-5-yl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 375908
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cnc(nc1)c1c3c(ccc1)cccc3)C)CCC2
• Canonical SMILES: CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cnc(nc1)c1cccc2c1cccc2
• InChI: InChI=1S/C24H24N4O/c1-27-15-18-12-21(28-11-5-10-24(18,28)23(27)29)17-13-25-22(26-14-17)20-9-4-7-16-6-2-3-8-19(16)20/h2-4,6-9,13-14,18,21H,5,10-12,15H2,1H3/t18-,21-,24-/m0/s1
• InChIKey: IINVVVFWEBCIKH-XZOYJPPVSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-methyl-5-[2-(naphthalen-1-yl)pyrimidin-5-yl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-methyl-5-[2-(naphthalen-1-yl)pyrimidin-5-yl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-methyl-5-[2-(1-naphthyl)-5-pyrimidinyl]hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24853298
• LogD (pH = 7.4): 2.0402224
• Log P: 2.97714
• 摩尔折射率: 123.3289 cm^3
• 极化性: 45.33633 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.16
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2