[(3S,5R)-1-[1-(methoxymethyl)cyclopropanecarbonyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 736993
• 分子式: C17H30N2O3
• 平均质量: 310.4317
• 单一同位素质量: 310.22564283
• SMILES: C1(C(=O)N2C[C@@H](CN3CCCC3)C[C@@H](C2)CO)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)N1C[C@H](C[C@@H](C1)CO)CN1CCCC1
• InChI: InChI=1S/C17H30N2O3/c1-22-13-17(4-5-17)16(21)19-10-14(8-15(11-19)12-20)9-18-6-2-3-7-18/h14-15,20H,2-13H2,1H3/t14-,15+/m1/s1
• InChIKey: PZSQCPZFYQTRRR-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-[1-(methoxymethyl)cyclopropanecarbonyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-[1-(methoxymethyl)cyclopropanecarbonyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3S*,5R*)-1-{[1-(methoxymethyl)cyclopropyl]carbonyl}-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3766117
• LogD (pH = 7.4): -2.1281054
• Log P: 0.01984168
• 摩尔折射率: 86.6982 cm^3
• 极化性: 33.91034 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.6
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6