N-[(1R,2R)-2-hydroxycyclohexyl]-N-propyl-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 454170
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C(=O)(c1oc(cc1)CN1CCCC1)N([C@H]1[C@H](O)CCCC1)CCC
• Canonical SMILES: CCCN(C(=O)c1ccc(o1)CN1CCCC1)[C@@H]1CCCC[C@H]1O
• InChI: InChI=1S/C19H30N2O3/c1-2-11-21(16-7-3-4-8-17(16)22)19(23)18-10-9-15(24-18)14-20-12-5-6-13-20/h9-10,16-17,22H,2-8,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: NNNBWAHUYXERGY-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-hydroxycyclohexyl]-N-propyl-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-hydroxycyclohexyl]-N-propyl-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-[(1R*,2R*)-2-hydroxycyclohexyl]-N-propyl-5-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.577816
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16660114
• LogD (pH = 7.4): 1.5831943
• Log P: 2.2023776
• 摩尔折射率: 94.9302 cm^3
• 极化性: 36.5054 Å^3
• 极化表面积: 56.92 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: 1
• Log P: 1.93
• LOG S: -3.29
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6