2-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-N-methyl-N-(2-phenylethyl)-2,3-dihydro-1H-inden-2-amine

• ChemBase编号: 356034
• 分子式: C25H31N3O
• 平均质量: 389.53314
• 单一同位素质量: 389.24671263
• SMILES: C1(C(=O)N2C[C@@H]3[C@H](C2)CNC3)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)N1C[C@@H]2[C@H](C1)CNC2)CCc1ccccc1
• InChI: InChI=1S/C25H31N3O/c1-27(12-11-19-7-3-2-4-8-19)25(13-20-9-5-6-10-21(20)14-25)24(29)28-17-22-15-26-16-23(22)18-28/h2-10,22-23,26H,11-18H2,1H3/t22-,23+
• InChIKey: CRBIQBYVDZFLPM-ZRZAMGCNSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-N-methyl-N-(2-phenylethyl)-2,3-dihydro-1H-inden-2-amine
• IUPAC传统名: 2-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]-N-methyl-N-(2-phenylethyl)-1,3-dihydroinden-2-amine
• 别名: 2-[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-ylcarbonyl]-N-methyl-N-(2-phenylethyl)-2-indanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.222914
• LogD (pH = 7.4): -1.3524768
• Log P: 2.8524086
• 摩尔折射率: 117.7579 cm^3
• 极化性: 45.89215 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.03
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5