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

• ChemBase编号: 457144
• 分子式: C25H31N3O
• 平均质量: 389.53314
• 单一同位素质量: 389.24671263
• SMILES: C1(=O)[C@@]23N([C@H](c4c5c(ccc4)cccc5)C[C@H]2CN1C1CCN(CC1)C)CCC3
• Canonical SMILES: CN1CCC(CC1)N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccc2c1cccc2
• InChI: InChI=1S/C25H31N3O/c1-26-14-10-20(11-15-26)27-17-19-16-23(28-13-5-12-25(19,28)24(27)29)22-9-4-7-18-6-2-3-8-21(18)22/h2-4,6-9,19-20,23H,5,10-17H2,1H3/t19-,23-,25-/m0/s1
• InChIKey: XVCFOOJIMYORCM-QXWFJRNPSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-(1-methylpiperidin-4-yl)-5-(naphthalen-1-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-(1-methylpiperidin-4-yl)-5-(naphthalen-1-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(1-methyl-4-piperidinyl)-5-(1-naphthyl)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): -3.5198307
• LogD (pH = 7.4): -0.4386578
• Log P: 2.6970224
• 摩尔折射率: 116.7046 cm^3
• 极化性: 46.86032 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 3.33
• LOG S: -2.86
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2