(3aS,6aS)-2-ethyl-5-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 622296
• 分子式: C18H31N3O4
• 平均质量: 353.45644
• 单一同位素质量: 353.23145649
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC)CN(C2)CC(CN1CCOCC1)(C)C)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)CC(CN1CCOCC1)(C)C)C(=O)O
• InChI: InChI=1S/C18H31N3O4/c1-4-21-13-18(16(23)24)12-20(9-14(18)15(21)22)11-17(2,3)10-19-5-7-25-8-6-19/h14H,4-13H2,1-3H3,(H,23,24)/t14-,18-/m0/s1
• InChIKey: ACFNXKVRHZPTOK-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-ethyl-5-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-ethyl-5-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-5-(2,2-dimethyl-3-morpholin-4-ylpropyl)-2-ethyl-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4041522
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4141245
• LogD (pH = 7.4): -2.7739987
• Log P: -2.76101
• 摩尔折射率: 94.7978 cm^3
• 极化性: 37.199364 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.55
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6