(3S,4S)-4-cyclopropyl-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 451234
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: c1(ncc(s1)CN1C[C@H]([C@H](C2CC2)C1)C(=O)O)N1CCOCC1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C16H23N3O3S/c20-15(21)14-10-18(9-13(14)11-1-2-11)8-12-7-17-16(23-12)19-3-5-22-6-4-19/h7,11,13-14H,1-6,8-10H2,(H,20,21)/t13-,14+/m0/s1
• InChIKey: BGLYNNPGCBCFBB-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.42403
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0357525
• LogD (pH = 7.4): -1.0372027
• Log P: -1.0338092
• 摩尔折射率: 88.0155 cm^3
• 极化性: 33.796364 Å^3
• 极化表面积: 65.9 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: 1
• Log P: -0.19
• LOG S: -3.57
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5