[(3R,4R)-1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 632098
• 分子式: C21H29N3O3S
• 平均质量: 403.53826
• 单一同位素质量: 403.1929628
• SMILES: c1(ncc(s1)CN1C[C@H]([C@H](C1)CO)CN1CCOCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)CN1C[C@H]([C@H](C1)CO)CN1CCOCC1
• InChI: InChI=1S/C21H29N3O3S/c1-26-19-4-2-3-16(9-19)21-22-10-20(28-21)14-24-12-17(18(13-24)15-25)11-23-5-7-27-8-6-23/h2-4,9-10,17-18,25H,5-8,11-15H2,1H3/t17-,18-/m1/s1
• InChIKey: FPMLILYIMUQQTN-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4548025
• LogD (pH = 7.4): -0.26132834
• Log P: 1.4087192
• 摩尔折射率: 122.1033 cm^3
• 极化性: 44.0615 Å^3
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.42
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 7