(3S,4S)-1-{4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carbonyl}-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase编号: 542463
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1(C(=O)C2(Oc3c(nccc3)C)CCNCC2)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)C1(CCNCC1)Oc1cccnc1C)C
• InChI: InChI=1S/C19H29N3O4/c1-13(2)25-17-12-22(11-15(17)23)18(24)19(6-9-20-10-7-19)26-16-5-4-8-21-14(16)3/h4-5,8,13,15,17,20,23H,6-7,9-12H2,1-3H3/t15-,17-/m0/s1
• InChIKey: YNTHWDKCULUZRR-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carbonyl}-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-isopropoxy-1-{4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carbonyl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-isopropoxy-1-({4-[(2-methylpyridin-3-yl)oxy]piperidin-4-yl}carbonyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.77084
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8307376
• LogD (pH = 7.4): -2.4794564
• Log P: -0.2961149
• 摩尔折射率: 96.7268 cm^3
• 极化性: 38.428864 Å^3
• 极化表面积: 83.92 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: 6
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.89
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 5