[(3R,4R)-1-(2-methyl-1,3-benzothiazole-5-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 611549
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: N1(C(=O)c2cc3nc(sc3cc2)C)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C19H25N3O3S/c1-13-20-17-8-14(2-3-18(17)26-13)19(24)22-10-15(16(11-22)12-23)9-21-4-6-25-7-5-21/h2-3,8,15-16,23H,4-7,9-12H2,1H3/t15-,16-/m1/s1
• InChIKey: ZBGKUPUZUKCVCS-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-methyl-1,3-benzothiazole-5-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-methyl-1,3-benzothiazole-5-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(2-methyl-1,3-benzothiazol-5-yl)carbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2495289
• LogD (pH = 7.4): 0.18890335
• Log P: 0.37027434
• 摩尔折射率: 101.3865 cm^3
• 极化性: 40.019764 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.81
• LOG S: -2.56
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4