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

• ChemBase编号: 726802
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: n1c(csc1C)CN1C[C@H](NC(=O)C2CCOCC2)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1CCOCC1)Cc1csc(n1)C
• InChI: InChI=1S/C18H29N3O2S/c1-3-4-15-9-21(10-16-12-24-13(2)19-16)11-17(15)20-18(22)14-5-7-23-8-6-14/h12,14-15,17H,3-11H2,1-2H3,(H,20,22)/t15-,17-/m0/s1
• InChIKey: WVYUJUJZJINVPI-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.38822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.060143128
• LogD (pH = 7.4): 1.3637842
• Log P: 1.5375034
• 摩尔折射率: 96.0569 cm^3
• 极化性: 37.626633 Å^3
• 极化表面积: 54.46 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: 1.24
• LOG S: -2.82
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6