(5S,9aS,9bS)-2-(2,3-dihydro-1H-inden-2-yl)-5-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 349674
• 分子式: C25H32N4O
• 平均质量: 404.54778
• 单一同位素质量: 404.25761166
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C5Cc6c(C5)cccc6)C[C@@H]4C2)CCC3)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C25H32N4O/c1-4-29-17(3)23(16(2)26-29)22-14-20-15-27(24(30)25(20)10-7-11-28(22)25)21-12-18-8-5-6-9-19(18)13-21/h5-6,8-9,20-22H,4,7,10-15H2,1-3H3/t20-,22-,25-/m0/s1
• InChIKey: XCCXKASHXYMQQB-XTJBDQBJSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-(2,3-dihydro-1H-inden-2-yl)-5-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-(2,3-dihydro-1H-inden-2-yl)-5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(2,3-dihydro-1H-inden-2-yl)-5-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.012040165
• LogD (pH = 7.4): 1.7288646
• Log P: 2.9091291
• 摩尔折射率: 130.5439 cm^3
• 极化性: 45.770973 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.93
• LOG S: -5.32
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2