1-{4-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 790644
• 分子式: C18H31N3O4
• 平均质量: 353.45644
• 单一同位素质量: 353.23145649
• SMILES: N1(C(=O)C2CCN(C(=O)C)CC2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H31N3O4/c1-14(23)20-4-2-15(3-5-20)18(24)21-11-16(17(12-21)13-22)10-19-6-8-25-9-7-19/h15-17,22H,2-13H2,1H3/t16-,17-/m1/s1
• InChIKey: LEZZRTOCTSLRKD-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]piperidin-1-yl}ethanone
• 别名: [(3R*,4R*)-1-[(1-acetyl-4-piperidinyl)carbonyl]-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.686848
• LogD (pH = 7.4): -2.2272327
• Log P: -2.0336707
• 摩尔折射率: 95.2021 cm^3
• 极化性: 36.997166 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: -1.71
• LOG S: -1.63
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 4