1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 793123
• 分子式: C14H23N3OS
• 平均质量: 281.41692
• 单一同位素质量: 281.15618337
• SMILES: N1(C(=O)CCc2c(ncs2)C)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)CCc1scnc1C
• InChI: InChI=1S/C14H23N3OS/c1-3-4-11-7-17(8-12(11)15)14(18)6-5-13-10(2)16-9-19-13/h9,11-12H,3-8,15H2,1-2H3/t11-,12-/m0/s1
• InChIKey: ZVPDQUACEYCMGA-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: (3R*,4S*)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8420537
• LogD (pH = 7.4): -0.84399813
• Log P: 1.1382536
• 摩尔折射率: 77.455 cm^3
• 极化性: 30.288515 Å^3
• 极化表面积: 59.22 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: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.46
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 5