(5S,9aS,9bS)-5-(3,7-dimethyl-1H-indol-2-yl)-2-methyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 355038
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)C)CCC3)[nH]c2c(c1C)cccc2C
• Canonical SMILES: CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1[nH]c2c(c1C)cccc2C
• InChI: InChI=1S/C20H25N3O/c1-12-6-4-7-15-13(2)18(21-17(12)15)16-10-14-11-22(3)19(24)20(14)8-5-9-23(16)20/h4,6-7,14,16,21H,5,8-11H2,1-3H3/t14-,16-,20-/m0/s1
• InChIKey: AQOVPTDZBBOBQA-UVFQYZLESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.018385
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.38966912
• LogD (pH = 7.4): 1.2687651
• Log P: 2.7263455
• 摩尔折射率: 95.8497 cm^3
• 极化性: 38.045994 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.4
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 1