N'-cyclopentyl-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)butanediamide

• ChemBase编号: 588008
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: N(C(=O)CCC(=O)NC1CCCC1)(CC1CC1)CC1OCCC1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N(CC1CCCO1)CC1CC1
• InChI: InChI=1S/C18H30N2O3/c21-17(19-15-4-1-2-5-15)9-10-18(22)20(12-14-7-8-14)13-16-6-3-11-23-16/h14-16H,1-13H2,(H,19,21)
• InChIKey: IDTHSQQESXAFSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclopentyl-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)butanediamide
• IUPAC传统名: N'-cyclopentyl-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)succinamide
• 别名: N'-cyclopentyl-N-(cyclopropylmethyl)-N-(tetrahydrofuran-2-ylmethyl)succinamide

理论计算性质

JChem

• Acid pKa: 15.829141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2125279
• LogD (pH = 7.4): 1.2125281
• Log P: 1.2125282
• 摩尔折射率: 88.4814 cm^3
• 极化性: 34.820366 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.57
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8