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

• ChemBase编号: 330278
• 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)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C
• InChI: InChI=1S/C20H25N3O/c1-12-5-6-16-15(9-12)13(2)18(21-16)17-10-14-11-22(3)19(24)20(14)7-4-8-23(17)20/h5-6,9,14,17,21H,4,7-8,10-11H2,1-3H3/t14-,17-,20-/m0/s1
• InChIKey: YAAMTCOMWJBOPZ-VHFSOBRXSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(3,5-dimethyl-1H-indol-2-yl)-2-methyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(3,5-dimethyl-1H-indol-2-yl)-2-methyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(3,5-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: 16.923338
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.4318539
• LogD (pH = 7.4): 1.1974561
• Log P: 2.7263455
• 摩尔折射率: 95.8497 cm^3
• 极化性: 38.04471 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: -3.45
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 1