(3S,4S)-1-[1-(oxan-4-yl)piperidine-4-carbonyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 684586
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: N1(C[C@H]([C@@H](C1)c1ncccc1)C(=O)O)C(=O)C1CCN(CC1)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)C1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C21H29N3O4/c25-20(15-4-9-23(10-5-15)16-6-11-28-12-7-16)24-13-17(18(14-24)21(26)27)19-3-1-2-8-22-19/h1-3,8,15-18H,4-7,9-14H2,(H,26,27)/t17-,18-/m1/s1
• InChIKey: UQOOJNQJZMXOFL-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[1-(oxan-4-yl)piperidine-4-carbonyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[1-(oxan-4-yl)piperidine-4-carbonyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-pyridin-2-yl-1-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]carbonyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6637163
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6345735
• LogD (pH = 7.4): -2.5950556
• Log P: -2.5945196
• 摩尔折射率: 104.0228 cm^3
• 极化性: 40.675842 Å^3
• 极化表面积: 82.97 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: 6
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.58
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 4