(3S,9aR)-3-(cyclohexylmethyl)-8-(cyclopropylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 774395
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC1CCCCC1)CN(CC1CC1)CC2
• Canonical SMILES: O=C1[C@H](CC2CCCCC2)NC(=O)[C@@H]2N1CCN(C2)CC1CC1
• InChI: InChI=1S/C18H29N3O2/c22-17-16-12-20(11-14-6-7-14)8-9-21(16)18(23)15(19-17)10-13-4-2-1-3-5-13/h13-16H,1-12H2,(H,19,22)/t15-,16+/m0/s1
• InChIKey: HITOXRKWEMYZCT-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-(cyclohexylmethyl)-8-(cyclopropylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-(cyclohexylmethyl)-8-(cyclopropylmethyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(cyclohexylmethyl)-8-(cyclopropylmethyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.544547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6429332
• LogD (pH = 7.4): 1.0644752
• Log P: 1.5456172
• 摩尔折射率: 88.4094 cm^3
• 极化性: 34.91712 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -0.8
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4