1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 443421
• 分子式: C15H25N3O2S
• 平均质量: 311.4429
• 单一同位素质量: 311.16674806
• SMILES: N1(C(=O)CCc2c(ncs2)C)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)CCc1scnc1C
• InChI: InChI=1S/C15H25N3O2S/c1-11-14(21-10-16-11)4-5-15(20)18-7-12(6-17(2)3)13(8-18)9-19/h10,12-13,19H,4-9H2,1-3H3/t12-,13-/m1/s1
• InChIKey: VSTDLSABWYLFAP-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6209588
• LogD (pH = 7.4): -2.1378953
• Log P: -0.32717946
• 摩尔折射率: 85.191 cm^3
• 极化性: 32.767876 Å^3
• 极化表面积: 56.67 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: -0.41
• LOG S: -2.43
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6