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

• ChemBase编号: 365210
• 分子式: C14H23N3O2S
• 平均质量: 297.41632
• 单一同位素质量: 297.15109799
• SMILES: N1(C[C@@H]([C@H](C1)O)N(CC)C)C(=O)CCc1c(ncs1)C
• Canonical SMILES: CCN([C@H]1CN(C[C@@H]1O)C(=O)CCc1scnc1C)C
• InChI: InChI=1S/C14H23N3O2S/c1-4-16(3)11-7-17(8-12(11)18)14(19)6-5-13-10(2)15-9-20-13/h9,11-12,18H,4-8H2,1-3H3/t11-,12-/m0/s1
• InChIKey: CQUADNYZIMIWAS-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-[ethyl(methyl)amino]-4-hydroxypyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-[ethyl(methyl)amino]-4-hydroxypyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: (3S*,4S*)-4-[ethyl(methyl)amino]-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.166367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6636534
• LogD (pH = 7.4): -0.9212993
• Log P: 0.25193432
• 摩尔折射率: 79.7516 cm^3
• 极化性: 30.933517 Å^3
• 极化表面积: 56.67 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: -0.28
• LOG S: -2.44
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5