N'1-[2-(4-cyclohexylmorpholin-2-yl)ethyl]cyclopropane-1,1-dicarboxamide

• ChemBase编号: 336668
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: C1(CC1)(C(=O)NCCC1CN(C2CCCCC2)CCO1)C(=O)N
• Canonical SMILES: O=C(C1(CC1)C(=O)N)NCCC1OCCN(C1)C1CCCCC1
• InChI: InChI=1S/C17H29N3O3/c18-15(21)17(7-8-17)16(22)19-9-6-14-12-20(10-11-23-14)13-4-2-1-3-5-13/h13-14H,1-12H2,(H2,18,21)(H,19,22)
• InChIKey: RIHPTBVTGCDRRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-[2-(4-cyclohexylmorpholin-2-yl)ethyl]cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-[2-(4-cyclohexylmorpholin-2-yl)ethyl]cyclopropane-1,1-dicarboxamide
• 别名: N~1~-[2-(4-cyclohexylmorpholin-2-yl)ethyl]cyclopropane-1,1-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.407753
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1502118
• LogD (pH = 7.4): -0.38420483
• Log P: 0.63308966
• 摩尔折射率: 87.4456 cm^3
• 极化性: 34.51325 Å^3
• 极化表面积: 84.66 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: 4
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.37
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6