N-[(3R,4S)-4-cyclopropyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 776206
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c1(N2C[C@@H]([C@@H](NC(=O)C3(COC)CCC3)C2)C2CC2)sc(nn1)C
• Canonical SMILES: COCC1(CCC1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1nnc(s1)C
• InChI: InChI=1S/C17H26N4O2S/c1-11-19-20-16(24-11)21-8-13(12-4-5-12)14(9-21)18-15(22)17(10-23-2)6-3-7-17/h12-14H,3-10H2,1-2H3,(H,18,22)/t13-,14+/m1/s1
• InChIKey: HKNOJYNCGVEOTR-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidinyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.030131
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5236117
• LogD (pH = 7.4): 1.5236348
• Log P: 1.5236351
• 摩尔折射率: 94.4829 cm^3
• 极化性: 35.693592 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.22
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6