3-{[(1-methylpyrrolidin-3-yl)methyl]carbamoyl}adamantan-1-yl acetate

• ChemBase编号: 662004
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C12(C(=O)NCC3CN(CC3)C)CC3(OC(=O)C)CC(C2)CC(C1)C3
• Canonical SMILES: CN1CCC(C1)CNC(=O)C12CC3CC(C1)CC(C2)(C3)OC(=O)C
• InChI: InChI=1S/C19H30N2O3/c1-13(22)24-19-8-15-5-16(9-19)7-18(6-15,12-19)17(23)20-10-14-3-4-21(2)11-14/h14-16H,3-12H2,1-2H3,(H,20,23)
• InChIKey: YQTHRQPBMQZECM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-methylpyrrolidin-3-yl)methyl]carbamoyl}adamantan-1-yl acetate
• IUPAC传统名: 3-{[(1-methylpyrrolidin-3-yl)methyl]carbamoyl}adamantan-1-yl acetate
• 别名: 3-({[(1-methylpyrrolidin-3-yl)methyl]amino}carbonyl)-1-adamantyl acetate

理论计算性质

JChem

• Acid pKa: 15.772832
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2202132
• LogD (pH = 7.4): -0.6527108
• Log P: 1.0068228
• 摩尔折射率: 91.5101 cm^3
• 极化性: 36.318764 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.83
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5