1-(methoxymethyl)-N-[(3R,4S)-4-propyl-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-yl]cyclobutane-1-carboxamide

• ChemBase编号: 434406
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: C(=O)(C1(COC)CCC1)N[C@@H]1[C@H](CN(C1)Cc1ncsc1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1(COC)CCC1)Cc1cscn1
• InChI: InChI=1S/C18H29N3O2S/c1-3-5-14-8-21(9-15-11-24-13-19-15)10-16(14)20-17(22)18(12-23-2)6-4-7-18/h11,13-14,16H,3-10,12H2,1-2H3,(H,20,22)/t14-,16-/m0/s1
• InChIKey: FCWNTKBKWCQQBQ-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-[(3R,4S)-4-propyl-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-yl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-[(3R,4S)-4-propyl-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-yl]cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-[(3R*,4S*)-4-propyl-1-(1,3-thiazol-4-ylmethyl)-3-pyrrolidinyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.217828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7836415
• LogD (pH = 7.4): 2.0314214
• Log P: 2.1361673
• 摩尔折射率: 95.8926 cm^3
• 极化性: 37.706795 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 1.0
• LOG S: -2.62
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8