N-[(3R,4S)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-propylpyrrolidin-3-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide

• ChemBase编号: 661677
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: c1(N2C[C@H](NC(=O)C3(CC3)COC)[C@H](C2)CCC)nc(cs1)CO
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1(COC)CC1)c1scc(n1)CO
• InChI: InChI=1S/C17H27N3O3S/c1-3-4-12-7-20(16-18-13(9-21)10-24-16)8-14(12)19-15(22)17(5-6-17)11-23-2/h10,12,14,21H,3-9,11H2,1-2H3,(H,19,22)/t12-,14-/m0/s1
• InChIKey: DZLYISJGFOLRQX-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-propylpyrrolidin-3-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-propylpyrrolidin-3-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide
• 别名: N-{(3R*,4S*)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-propyl-3-pyrrolidinyl}-1-(methoxymethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.960915
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.774938
• LogD (pH = 7.4): 1.7751433
• Log P: 1.775146
• 摩尔折射率: 93.4667 cm^3
• 极化性: 36.138107 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.68
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 8