2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 468345
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: c1(nc(cs1)C(=O)N)N1C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)c1scc(n1)C(=O)N
• InChI: InChI=1S/C16H27N5O2S/c1-19-3-2-4-20(6-5-19)7-12-8-21(9-13(12)10-22)16-18-14(11-24-16)15(17)23/h11-13,22H,2-10H2,1H3,(H2,17,23)/t12-,13-/m1/s1
• InChIKey: LYKPTDLGKYZOQH-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-{(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-pyrrolidinyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.190447
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9004974
• LogD (pH = 7.4): -2.2742608
• Log P: -0.37785172
• 摩尔折射率: 96.661 cm^3
• 极化性: 36.445835 Å^3
• 极化表面积: 85.93 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: 5
• 质子供体: 2
• Log P: -2.09
• LOG S: -1.3
• 极化表面积: 85.93 Å^2
• 可自由旋转的化学键: 5