(4S)-3,3,4-trimethyl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-4-ol

• ChemBase编号: 413095
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: c1(C(=O)N2CC([C@](CC2)(O)C)(C)C)sc(nc1)CN1CCCC1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C17H27N3O2S/c1-16(2)12-20(9-6-17(16,3)22)15(21)13-10-18-14(23-13)11-19-7-4-5-8-19/h10,22H,4-9,11-12H2,1-3H3/t17-/m0/s1
• InChIKey: JSXUKIOCWNUSMN-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3,3,4-trimethyl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-4-ol
• IUPAC传统名: (4S)-3,3,4-trimethyl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-4-ol
• 别名: (4S)-3,3,4-trimethyl-1-{[2-(1-pyrrolidinylmethyl)-1,3-thiazol-5-yl]carbonyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.50388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3291535E-4
• LogD (pH = 7.4): 1.0000395
• Log P: 1.0531425
• 摩尔折射率: 92.4548 cm^3
• 极化性: 35.608532 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.63
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3