N-[(3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]cyclobutanecarboxamide

• ChemBase编号: 438258
• 分子式: C18H27N3OS
• 平均质量: 333.49148
• 单一同位素质量: 333.1874835
• SMILES: n1c(csc1CC)CN1C[C@@H]([C@@H](NC(=O)C2CCC2)C1)C1CC1
• Canonical SMILES: CCc1scc(n1)CN1C[C@@H]([C@H](C1)NC(=O)C1CCC1)C1CC1
• InChI: InChI=1S/C18H27N3OS/c1-2-17-19-14(11-23-17)8-21-9-15(12-6-7-12)16(10-21)20-18(22)13-4-3-5-13/h11-13,15-16H,2-10H2,1H3,(H,20,22)/t15-,16+/m1/s1
• InChIKey: VAMSIRKINKAMNF-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]cyclobutanecarboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]cyclobutanecarboxamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-pyrrolidinyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.381401
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.81133705
• LogD (pH = 7.4): 2.2425587
• Log P: 2.4201229
• 摩尔折射率: 92.0787 cm^3
• 极化性: 36.19508 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.21
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6