N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 711443
• 分子式: C23H44N4O3
• 平均质量: 424.62046
• 单一同位素质量: 424.34134129
• SMILES: N(C(=O)CCN1OCCCC1)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CCN1CCCCO1)CC1CCCN1CC
• InChI: InChI=1S/C23H44N4O3/c1-3-25-11-6-7-22(25)20-26(23(28)10-15-27-12-4-5-17-30-27)19-21-8-13-24(14-9-21)16-18-29-2/h21-22H,3-20H2,1-2H3
• InChIKey: BVLLKQOXWJDCKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -5.3344183
• LogD (pH = 7.4): -1.986556
• Log P: 0.84588593
• 摩尔折射率: 122.1724 cm^3
• 极化性: 48.07691 Å^3
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.03
• LOG S: 0.71
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 9