(3aR,6aR)-N-ethyl-2-methyl-N-(oxan-4-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 443547
• 分子式: C16H29N3O2
• 平均质量: 295.42036
• 单一同位素质量: 295.22597718
• SMILES: [C@@]12(C(=O)N(CC3CCOCC3)CC)[C@@H](CN(C1)C)CNC2
• Canonical SMILES: CCN(C(=O)[C@]12CNC[C@@H]2CN(C1)C)CC1CCOCC1
• InChI: InChI=1S/C16H29N3O2/c1-3-19(9-13-4-6-21-7-5-13)15(20)16-11-17-8-14(16)10-18(2)12-16/h13-14,17H,3-12H2,1-2H3/t14-,16-/m1/s1
• InChIKey: GFVSQDWAEKLETF-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-N-ethyl-2-methyl-N-(oxan-4-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-N-ethyl-2-methyl-N-(oxan-4-ylmethyl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-N-ethyl-2-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.076577
• LogD (pH = 7.4): -4.0566773
• Log P: -0.51700705
• 摩尔折射率: 84.0207 cm^3
• 极化性: 32.9672 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.68
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4