1-[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase编号: 638453
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: [C@@]12(C(=O)N3CCC(c4nc(no4)C(C)C)CC3)[C@@H](CN(C1)C)CNC2
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)N1CCC(CC1)c1onc(n1)C(C)C
• InChI: InChI=1S/C18H29N5O2/c1-12(2)15-20-16(25-21-15)13-4-6-23(7-5-13)17(24)18-10-19-8-14(18)9-22(3)11-18/h12-14,19H,4-11H2,1-3H3/t14-,18-/m1/s1
• InChIKey: XRLUPMSWSFRLOQ-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 1-[(3aR,6aR)-2-methyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine
• 别名: (3aR*,6aR*)-3a-{[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]carbonyl}-2-methyloctahydropyrrolo[3,4-c]pyrrole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.9549475
• LogD (pH = 7.4): -2.86209
• Log P: 0.73861086
• 摩尔折射率: 96.6574 cm^3
• 极化性: 36.919743 Å^3
• 极化表面积: 74.5 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: 6
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.06
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 3