[(3R,4R)-1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 679463
• 分子式: C19H35N3O3
• 平均质量: 353.4995
• 单一同位素质量: 353.267842
• SMILES: N1(C(=O)C2(COC)CCC2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: COCC1(CCC1)C(=O)N1C[C@@H]([C@@H](C1)CN1CCCN(CC1)C)CO
• InChI: InChI=1S/C19H35N3O3/c1-20-7-4-8-21(10-9-20)11-16-12-22(13-17(16)14-23)18(24)19(15-25-2)5-3-6-19/h16-17,23H,3-15H2,1-2H3/t16-,17-/m1/s1
• InChIKey: SPPPNLQSIQYORH-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.117697
• LogD (pH = 7.4): -2.5774088
• Log P: -0.47887647
• 摩尔折射率: 100.0727 cm^3
• 极化性: 39.115982 Å^3
• 极化表面积: 56.25 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: 5
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.57
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6