N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-amino-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 586010
• 分子式: C13H21N5OS
• 平均质量: 295.40374
• 单一同位素质量: 295.14668132
• SMILES: c1(c(nc(s1)N)C)C(=O)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1sc(nc1C)N
• InChI: InChI=1S/C13H21N5OS/c1-8-11(20-13(14)15-8)12(19)16-9-5-10-7-17(2)3-4-18(10)6-9/h9-10H,3-7H2,1-2H3,(H2,14,15)(H,16,19)/t9-,10-/m0/s1
• InChIKey: VBEPWUUMYBEPOV-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-amino-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-2-amino-4-methyl-1,3-thiazole-5-carboxamide
• 别名: 2-amino-4-methyl-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.508326
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.141357
• LogD (pH = 7.4): -1.380331
• Log P: -0.30077836
• 摩尔折射率: 80.0968 cm^3
• 极化性: 30.21618 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.13
• LOG S: -1.7
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 2