4-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]oxane-4-carbonitrile

• ChemBase编号: 679882
• 分子式: C17H29N3O4
• 平均质量: 339.42986
• 单一同位素质量: 339.21580642
• SMILES: N1(C(=O)C2(C#N)CCOCC2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)C1(C#N)CCOCC1)C
• InChI: InChI=1S/C17H29N3O4/c1-19(5-8-23-2)9-14-10-20(11-15(14)12-21)16(22)17(13-18)3-6-24-7-4-17/h14-15,21H,3-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: DBDAVRQLOGDJFW-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]oxane-4-carbonitrile
• IUPAC传统名: 4-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]oxane-4-carbonitrile
• 别名: 4-[((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-pyrrolidinyl)carbonyl]tetrahydro-2H-pyran-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.5172343
• LogD (pH = 7.4): -2.895715
• Log P: -1.3490043
• 摩尔折射率: 91.1218 cm^3
• 极化性: 35.217 Å^3
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.43
• LOG S: -1.18
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 7