1-[(3aR,6aR)-3a-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 461346
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: [C@]12(C(=O)N3Cc4n(nc(c4)C)CCC3)CN(C(=O)COC)C[C@H]1CNC2
• Canonical SMILES: COCC(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)N1CCCn2c(C1)cc(n2)C
• InChI: InChI=1S/C18H27N5O3/c1-13-6-15-9-21(4-3-5-23(15)20-13)17(25)18-11-19-7-14(18)8-22(12-18)16(24)10-26-2/h6,14,19H,3-5,7-12H2,1-2H3/t14-,18-/m1/s1
• InChIKey: QXCURLPOBVOIHE-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,6aR)-3a-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(3aR,6aR)-3a-{2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methoxyethanone
• 别名: 5-{[(3aR*,6aR*)-2-(methoxyacetyl)hexahydropyrrolo[3,4-c]pyrrol-3a(1H)-yl]carbonyl}-2-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 19.823528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.384856
• LogD (pH = 7.4): -4.9786825
• Log P: -2.1506898
• 摩尔折射率: 107.5846 cm^3
• 极化性: 37.179787 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.8
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3