(3S,4S)-4-cyclopropyl-1-(oxan-4-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 584331
• 分子式: C14H23NO3
• 平均质量: 253.33732
• 单一同位素质量: 253.1677936
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)CC1CCOCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)CC1CCOCC1
• InChI: InChI=1S/C14H23NO3/c16-14(17)13-9-15(8-12(13)11-1-2-11)7-10-3-5-18-6-4-10/h10-13H,1-9H2,(H,16,17)/t12-,13+/m0/s1
• InChIKey: ZUDFREQVYDESSR-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(oxan-4-ylmethyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(oxan-4-ylmethyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-(tetrahydro-2H-pyran-4-ylmethyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6807778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7070099
• LogD (pH = 7.4): -1.7017161
• Log P: -1.701785
• 摩尔折射率: 68.7275 cm^3
• 极化性: 27.075274 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -4.16
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4