N-[(3R,4S)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 463420
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2CCOCC2)C1)C(C)C)Cc1nc(cs1)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1CCOCC1)Cc1scc(n1)C)C
• InChI: InChI=1S/C18H29N3O2S/c1-12(2)15-8-21(10-17-19-13(3)11-24-17)9-16(15)20-18(22)14-4-6-23-7-5-14/h11-12,14-16H,4-10H2,1-3H3,(H,20,22)/t15-,16+/m1/s1
• InChIKey: YZOBSIIPQHVAPK-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]oxane-4-carboxamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-pyrrolidinyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.396731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5733114
• LogD (pH = 7.4): 1.0475767
• Log P: 1.3799537
• 摩尔折射率: 96.0045 cm^3
• 极化性: 37.62684 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.76
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5