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

• ChemBase编号: 607034
• 分子式: C22H35N5O
• 平均质量: 385.5462
• 单一同位素质量: 385.28416077
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)C2CCN(CC2)C)CCC3)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1CCN(CC1)C
• InChI: InChI=1S/C22H35N5O/c1-4-9-27-16(2)19(14-23-27)20-13-17-15-25(18-6-11-24(3)12-7-18)21(28)22(17)8-5-10-26(20)22/h14,17-18,20H,4-13,15H2,1-3H3/t17-,20-,22-/m0/s1
• InChIKey: CODSAOVUZOVPEY-XJABCFGWSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(5-methyl-1-propyl-1H-pyrazol-4-yl)-2-(1-methylpiperidin-4-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(5-methyl-1-propylpyrazol-4-yl)-2-(1-methylpiperidin-4-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(1-methyl-4-piperidinyl)-5-(5-methyl-1-propyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.3736315
• LogD (pH = 7.4): -0.84658676
• Log P: 1.2142975
• 摩尔折射率: 123.5801 cm^3
• 极化性: 43.309025 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.46
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 2